diff --git a/README.md b/README.md index 6910445a5f..021df5122c 100644 --- a/README.md +++ b/README.md @@ -1 +1,17 @@ -[GitHub pages](https://eth-cscs.github.io/reframe) +# ReFrame + +ReFrame is a new framework for writing regression tests for HPC systems. +The goal of this framework is to abstract away the complexity of the interactions with the system, separating the logic of a regression test from the low-level details, which pertain to the system configuration and setup. +This allows users to write easily portable regression tests, focusing only on the functionality. + +Regression tests in ReFrame are simple Python classes that specify the basic parameters of the test. +The framework will load the test and will send it down a well-defined pipeline that will take care of its execution. +The stages of this pipeline take care of all the system interaction details, such as programming environment switching, compilation, job submission, job status query, sanity checking and performance assessment. + +Writing system regression tests in a high-level modern programming language, like Python, poses a great advantage in organizing and maintaining the tests. +Users can create their own test hierarchies, create test factories for generating multiple tests at the same time and also customize them in a simple and expressive way. + + +## Documentation + +The official documentation is maintaned [here](https://eth-cscs.github.io/reframe). diff --git a/bin/reframe b/bin/reframe new file mode 120000 index 0000000000..b048b4014d --- /dev/null +++ b/bin/reframe @@ -0,0 +1 @@ +../reframe.py \ No newline at end of file diff --git a/ci-scripts/ci-runner.bash b/ci-scripts/ci-runner.bash new file mode 100644 index 0000000000..4ae9f0d989 --- /dev/null +++ b/ci-scripts/ci-runner.bash @@ -0,0 +1,174 @@ +#!/bin/bash + +############################################################################## +# +# +# SCRIPT VARIABLES +# +# +############################################################################## +scriptname=`basename $0` +CI_FOLDER="" +TERM="${TERM:-xterm}" +PROFILE="" +MODULEUSE="" + +# +# This function prints the script usage form +# + +CI_EXITCODE=0 + +usage() +{ + cat <$(tput sgr0) + + $(tput setaf 3)OPTIONS:$(tput sgr0) + + $(tput setaf 3)-f | --folder$(tput sgr0) $(tput setaf 1)DIR$(tput sgr0) ci folder, e.g. PyRegression-CI + $(tput setaf 3)-i | --invocation$(tput sgr0) $(tput setaf 1)ARGS$(tput sgr0) invocation for modified user checks. Multiple \`-i' options are multiple invocations + $(tput setaf 3)-l | --load-profile$(tput sgr0) $(tput setaf 1)ARGS$(tput sgr0) sources the given file before any execution of commands + $(tput setaf 3)-m | --module-use$(tput sgr0) $(tput setaf 1)ARGS$(tput sgr0) executes module use of the give folder before loading the regression + $(tput setaf 3)-h | --help$(tput sgr0) prints this help and exits + +EOF +} # end of usage + +checked_exec() +{ + "$@" + if [ $? -ne 0 ]; then + CI_EXITCODE=1 + fi +} + + +run_user_checks() +{ + cmd="python reframe.py --prefix . --notimestamp -r -t production $@" + echo "Running user checks with \`$cmd'" + checked_exec $cmd +} + + +############################################################################## +# +# +# MAIN SCRIPT +# +# +############################################################################## + +# +# Getting the machine name from the cmd line arguments +# + +# +# GNU Linux version +# +shortopts="h,f:,i:,l:,m:" +longopts="help,folder:,invocation:,load-profile:,module-use:" + +eval set -- $(getopt -o ${shortopts} -l ${longopts} \ + -n ${scriptname} -- "$@" 2> /dev/null) + +num_invocations=0 +invocations=() +while [ $# -ne 0 ]; do + case $1 in + -h | --help) + usage + exit 0 ;; + -f | --folder) + shift + CI_FOLDER="$1" ;; + -i | --invocation) + shift + + # We need to set explicitly the array elements, in order to account + # for whitespace characters. The alternative way of expanding the + # array `invocations+=($1)' whould not treat whitespace correctly. + invocations[$num_invocations]=$1 + ((num_invocations++)) ;; + -l | --load-profile) + shift + PROFILE="$1" ;; + -m | --module-use) + shift + MODULEUSE="$1" ;; + --) + ;; + *) + echo "${scriptname}: Unrecognized argument \`$1'" >&2 + usage + exit 1 ;; + esac + shift +done + +# +# Check if package_list_file was defined +# +if [ "X${CI_FOLDER}" == "X" ]; then + usage + exit 1 +fi + +# +# Sourcing a given profile +# +if [ "X${PROFILE}" != "X" ]; then + source ${PROFILE} +fi + +# +# module use for a given folder +# +if [ "X${MODULEUSE}" != "X" ]; then + module use ${MODULEUSE} +fi + +module load PyRegression + +echo "==============" +echo "Loaded Modules" +echo "==============" +module list + +cd ${CI_FOLDER} + +echo "Running regression on ${CI_FOLDER}" + +# Performing the unittests +echo "==================" +echo "Running unit tests" +echo "==================" +checked_exec ./test_reframe.py -v + +# Find modified or added user checks +userchecks=( $(git log --name-status --oneline --no-merges -1 | \ + grep -e '^[AM][[:space:]]*checks/.*\.py$' | \ + awk '{ print $2 }') ) + + +if [ ${#userchecks[@]} -ne 0 ]; then + userchecks_path="" + for check in ${userchecks[@]}; do + userchecks_path="${userchecks_path} -c ${check}" + done + + echo "====================" + echo "Modified user checks" + echo "====================" + echo ${userchecks_path} + + # + # Running the user checks + # + for i in ${!invocations[@]}; do + run_user_checks ${userchecks_path} ${invocations[i]} + done +fi + +exit $CI_EXITCODE diff --git a/examples/apps/cp2k/cp2k_check.py b/examples/apps/cp2k/cp2k_check.py new file mode 100644 index 0000000000..cf872a0838 --- /dev/null +++ b/examples/apps/cp2k/cp2k_check.py @@ -0,0 +1,77 @@ +import os +import reframe.settings as settings + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.utility.functions import standard_threshold +from reframe.utility.parsers import CounterParser + + +class CP2KCheck(RunOnlyRegressionTest): + def __init__(self, check_name, check_descr, **kwargs): + super().__init__('cp2k_example', os.path.dirname(__file__), **kwargs) + self.descr = 'CP2K GPU example test' + + # Uncomment and adjust for the GPU system + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-gnu' ] + + # Uncomment and adjust to load the CP2K module + # self.modules = [ 'CP2K' ] + + self.variables = { 'CRAY_CUDA_MPS' : '1' } + self.num_gpus_per_node = 1 + + self.executable = 'cp2k.psmp' + self.executable_opts = [ 'H2O-256.inp' ] + + self.sanity_parser = CounterParser(10, exact=True) + self.sanity_parser.on() + self.sanity_patterns = { + '-' : { + '(?PSTEP NUM)' : [ + ('t_count_steps', str, self.sanity_parser.match) + ], + '(?PPROGRAM STOPPED IN)' : [ + ('c_count_steps', str, self.sanity_parser.match_eof) + ] + } + } + + self.perf_parser = StatefulParser(standard_threshold) + self.perf_patterns = { + '-' : { + '(?PT I M I N G)' : [ + ('perf_section', str, self.perf_parser.on) + ], + '^ CP2K(\s+[\d\.]+){4}\s+(?P\S+)' : [ + ('perf', float, self.perf_parser.match) + ] + } + } + + # Uncomment and adjust for your site + # self.num_tasks = 48 + # self.num_tasks_per_node = 8 + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + self.reference = { + # Uncomment and adjust the references for your systems/partitions + # 'sys1' : { + # 'perf' : (258, None, 0.15) + # }, + # 'sys2' : { + # 'perf' : (340, None, 0.15) + # }, + '*' : { + 'perf_section' : None, + } + } + + +def _get_checks(**kwargs): + return [ CP2KCheck(**kwargs) ] diff --git a/examples/apps/cp2k/src/GTH_BASIS_SETS b/examples/apps/cp2k/src/GTH_BASIS_SETS new file mode 100644 index 0000000000..88667a68fd --- /dev/null +++ b/examples/apps/cp2k/src/GTH_BASIS_SETS @@ -0,0 +1,2020 @@ +H SZV-GTH + 1 + 1 0 0 4 1 + 8.3744350009 -0.0283380461 + 1.8058681460 -0.1333810052 + 0.4852528328 -0.3995676063 + 0.1658236932 -0.5531027541 +# +H DZV-GTH + 1 + 1 0 0 4 2 + 8.3744350009 -0.0283380461 0.0000000000 + 1.8058681460 -0.1333810052 0.0000000000 + 0.4852528328 -0.3995676063 0.0000000000 + 0.1658236932 -0.5531027541 1.0000000000 +# +H DZVP-GTH + 2 + 1 0 0 4 2 + 8.3744350009 -0.0283380461 0.0000000000 + 1.8058681460 -0.1333810052 0.0000000000 + 0.4852528328 -0.3995676063 0.0000000000 + 0.1658236932 -0.5531027541 1.0000000000 + 2 1 1 1 1 + 0.7270000000 1.0000000000 +# +H TZVP-GTH + 2 + 1 0 0 5 3 + 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 + 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 + 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 + 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 + 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 + 2 1 1 1 1 + 0.7270000000 1.0000000000 +# +H TZV2P-GTH + 2 + 1 0 0 5 3 + 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 + 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 + 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 + 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 + 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 + 2 1 1 2 2 + 1.4070000000 1.0000000000 0.0000000000 + 0.3880000000 0.0000000000 1.0000000000 +# +H QZV2P-GTH + 2 + 1 0 0 6 4 + 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 + 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 + 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 + 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 + 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 + 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 2 2 + 1.4070000000 1.0000000000 0.0000000000 + 0.3880000000 0.0000000000 1.0000000000 +# +H QZV3P-GTH + 2 + 1 0 0 6 4 + 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 + 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 + 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 + 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 + 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 + 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 3 3 + 2.2920000000 1.0000000000 0.0000000000 0.0000000000 + 0.8380000000 0.0000000000 1.0000000000 0.0000000000 + 0.2920000000 0.0000000000 0.0000000000 1.0000000000 +# +H aug-DZVP-GTH + 4 + 1 0 0 4 2 + 8.3744350009 -0.0283380461 0.0000000000 + 1.8058681460 -0.1333810052 0.0000000000 + 0.4852528328 -0.3995676063 0.0000000000 + 0.1658236932 -0.5531027541 1.0000000000 + 2 1 1 1 1 + 0.7270000000 1.0000000000 + 3 0 0 1 1 + 0.0297400000 1.0000000000 + 3 1 1 1 1 + 0.1410000000 1.0000000000 +# +H aug-TZVP-GTH + 4 + 1 0 0 5 3 + 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 + 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 + 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 + 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 + 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 + 2 1 1 1 1 + 0.7270000000 1.0000000000 + 4 0 0 1 1 + 0.0252600000 1.0000000000 + 3 1 1 1 1 + 0.1020000000 1.0000000000 +# +H aug-TZV2P-GTH + 4 + 1 0 0 5 3 + 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 + 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 + 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 + 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 + 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 + 2 1 1 2 2 + 1.4070000000 1.0000000000 0.0000000000 + 0.3880000000 0.0000000000 1.0000000000 + 4 0 0 1 1 + 0.0252600000 1.0000000000 + 4 1 1 1 1 + 0.1020000000 1.0000000000 +# +H aug-QZV2P-GTH + 4 + 1 0 0 6 4 + 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 + 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 + 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 + 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 + 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 + 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 2 2 + 1.4070000000 1.0000000000 0.0000000000 + 0.3880000000 0.0000000000 1.0000000000 + 5 0 0 1 1 + 0.0236300000 1.0000000000 + 4 1 1 1 1 + 0.0848000000 1.0000000000 +# +H aug-QZV3P-GTH + 4 + 1 0 0 6 4 + 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 + 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 + 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 + 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 + 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 + 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 3 3 + 2.2920000000 1.0000000000 0.0000000000 0.0000000000 + 0.8380000000 0.0000000000 1.0000000000 0.0000000000 + 0.2920000000 0.0000000000 0.0000000000 1.0000000000 + 5 0 0 1 1 + 0.0236300000 1.0000000000 + 5 1 1 1 1 + 0.0848000000 1.0000000000 +# +He SZV-GTH + 1 + 1 0 0 5 1 + 13.1305278312 -0.0500802904 + 4.1977275150 -0.1474339352 + 1.3647725570 -0.3245281495 + 0.4549715461 -0.4365284986 + 0.1513197845 -0.2164629317 +# +He DZV-GTH + 1 + 1 0 0 5 2 + 13.1305278312 -0.0500802904 0.0000000000 + 4.1977275150 -0.1474339352 0.0000000000 + 1.3647725570 -0.3245281495 0.0000000000 + 0.4549715461 -0.4365284986 0.0000000000 + 0.1513197845 -0.2164629317 1.0000000000 +# +He DZVP-GTH + 2 + 1 0 0 5 2 + 13.1305278312 -0.0500802904 0.0000000000 + 4.1977275150 -0.1474339352 0.0000000000 + 1.3647725570 -0.3245281495 0.0000000000 + 0.4549715461 -0.4365284986 0.0000000000 + 0.1513197845 -0.2164629317 1.0000000000 + 2 1 1 1 1 + 1.2750000000 1.0000000000 +# +He TZVP-GTH + 2 + 1 0 0 6 3 + 14.9231368362 0.0343142688 0.0000000000 0.0000000000 + 5.9479610723 0.0933152472 0.0000000000 0.0000000000 + 2.1932485067 0.2143451850 0.0000000000 0.0000000000 + 0.8304881034 0.3500759421 0.0000000000 0.0000000000 + 0.3182586587 0.3570840512 1.0000000000 0.0000000000 + 0.1197839846 0.1270021790 0.0000000000 1.0000000000 + 2 1 1 1 1 + 1.2750000000 1.0000000000 +# +He TZV2P-GTH + 2 + 1 0 0 6 3 + 14.9231368362 0.0343142688 0.0000000000 0.0000000000 + 5.9479610723 0.0933152472 0.0000000000 0.0000000000 + 2.1932485067 0.2143451850 0.0000000000 0.0000000000 + 0.8304881034 0.3500759421 0.0000000000 0.0000000000 + 0.3182586587 0.3570840512 1.0000000000 0.0000000000 + 0.1197839846 0.1270021790 0.0000000000 1.0000000000 + 2 1 1 2 2 + 3.0440000000 1.0000000000 0.0000000000 + 0.7580000000 0.0000000000 1.0000000000 +# +He QZV2P-GTH + 2 + 1 0 0 7 4 + 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 + 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 + 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 + 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 + 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 + 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 + 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 2 2 + 3.0440000000 1.0000000000 0.0000000000 + 0.7580000000 0.0000000000 1.0000000000 +# +He QZV3P-GTH + 2 + 1 0 0 7 4 + 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 + 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 + 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 + 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 + 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 + 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 + 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 3 3 + 5.9940000000 1.0000000000 0.0000000000 0.0000000000 + 1.7450000000 0.0000000000 1.0000000000 0.0000000000 + 0.5600000000 0.0000000000 0.0000000000 1.0000000000 +# +Li SZV-GTH + 1 + 1 0 0 5 2 + 7.2610457926 -0.2798628497 0.0501840556 + 2.1056583087 -0.4477420790 0.1084202571 + 0.6439906571 -0.3912929157 0.1448363201 + 0.0797152017 -0.0282408543 -0.4643021689 + 0.0294029590 0.0106542324 -0.6220213304 +# +Li DZVP-GTH + 2 + 1 0 1 5 3 2 + 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 + 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000 + 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000 + 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000 + 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000 + 3 2 2 1 1 + 0.1239000000 1.0000000000 +# +Li TZVP-GTH + 2 + 1 0 1 6 4 3 + 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1239000000 1.0000000000 +# +Li TZV2P-GTH + 2 + 1 0 1 6 4 3 + 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 + 3 2 2 2 2 + 0.1874000000 1.0000000000 0.0000000000 + 0.0801000000 0.0000000000 1.0000000000 +# +Li QZV2P-GTH + 2 + 1 0 1 7 5 4 + 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 + 3 2 2 2 2 + 0.1874000000 1.0000000000 0.0000000000 + 0.0801000000 0.0000000000 1.0000000000 +# +Li QZV3P-GTH + 2 + 1 0 1 7 5 4 + 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 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b/examples/apps/cp2k/src/H2O-256.inp new file mode 100644 index 0000000000..6c51572c33 --- /dev/null +++ b/examples/apps/cp2k/src/H2O-256.inp @@ -0,0 +1,836 @@ +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME ./GTH_BASIS_SETS + POTENTIAL_FILE_NAME ./POTENTIAL + &MGRID + CUTOFF 280 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + WF_INTERPOLATION PS + EXTRAPOLATION_ORDER 3 + &END QS + &SCF + SCF_GUESS ATOMIC + &OT ON + MINIMIZER DIIS + &END OT + # SCF_GUESS RESTART + # EPS_SCF 1.0E-7 + + &PRINT + &RESTART OFF + &END + &END + + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 19.7340 19.7340 19.7340 + &END CELL + # 256 H2O (TIP5P,1bar,300K) a = 19.7340 + &COORD + O 3.255901 3.688405 12.233196 + O 16.070915 1.855224 2.671883 + O 14.430416 11.166566 6.965595 + O 3.193559 0.023208 0.578067 + O 7.727474 2.923744 1.420645 + O 15.625821 12.743272 4.965716 + O 5.667053 6.761802 4.274583 + O 8.679988 11.155767 16.528346 + O 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0.965695 5.308434 3.828527 + H 13.204384 7.526274 15.213199 + H 12.845807 7.983589 13.815279 + H 7.902095 9.798851 2.930141 + H 8.680452 10.421410 4.069649 + H 16.297761 7.889892 8.641630 + H 14.969591 7.172348 8.755607 + H 4.539232 6.004164 7.915027 + H 4.775052 7.270336 8.710699 + H 4.702119 9.522705 9.784768 + H 6.151095 9.464119 9.350106 + H 18.006291 3.540539 18.212183 + H 19.455586 3.968164 18.304785 + H 1.276238 10.433533 19.403293 + H 0.327737 9.729285 20.350012 + H 7.878586 15.902477 19.655910 + H 8.821076 16.114233 18.490249 + H 11.138482 10.961646 3.701663 + H 11.097112 11.323931 5.170994 + H 11.307979 12.044798 13.299144 + H 11.530954 12.065672 11.801899 + H 6.040020 6.145476 14.604071 + H 6.982244 5.149875 15.246633 + H 5.295780 13.032415 5.983306 + H 5.156506 13.113605 7.488599 + H 7.223153 13.641727 8.823194 + H 6.674767 12.244916 9.023411 + H 15.238989 10.436722 14.132952 + H 13.920970 10.665508 14.841737 + H 11.838548 18.688364 7.986546 + H 13.193508 18.356419 7.398505 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16.049788 11.129737 + H 6.245333 16.631377 12.409490 + H 8.298615 8.121423 1.304144 + H 6.799371 7.913080 1.276630 + H 7.165308 2.866426 6.299447 + H 8.237668 2.532479 5.284351 + H 15.484890 12.880192 11.100496 + H 14.729348 13.832926 12.002356 + H 19.319975 2.585966 2.830966 + H 19.624914 3.790032 1.965441 + H 8.194794 18.752588 5.761576 + H 9.235452 18.543904 6.841103 + H 16.506912 9.218855 3.382214 + H 15.973806 8.520804 4.615266 + H 12.781312 10.383159 2.352794 + H 14.006871 10.691480 3.186363 + H 8.613120 5.569775 7.418558 + H 8.191986 4.428648 8.319873 + H 7.692417 7.242333 16.461329 + H 8.999297 7.977474 16.252695 + H 2.372934 7.022556 5.566416 + H 2.872035 7.204391 6.984066 + H 14.211297 6.350054 1.673798 + H 13.440768 7.115356 2.728546 + H 7.975293 9.419942 18.808178 + H 8.326306 10.831521 18.388499 + H 8.867746 14.867452 12.120979 + H 7.919876 14.302993 11.084242 + H 0.094412 4.785178 6.110033 + H 0.124702 6.291754 5.964409 + H 0.249804 7.856311 12.487233 + H -0.324172 7.338861 11.185430 + H 12.463720 19.384664 15.357737 + H 13.175736 20.634061 14.884520 + H 4.066524 16.055553 2.897377 + H 2.690204 15.633892 2.428503 + H 20.554142 8.381041 14.713947 + H 19.490682 7.461802 15.276041 + H 12.794009 1.143401 5.991878 + H 12.457694 0.259767 4.809517 + H 17.146495 3.397125 5.813066 + H 17.077995 2.048396 6.497270 + H 8.109698 19.492632 17.916208 + H 8.603322 18.468007 18.915395 + H 18.872490 11.781930 4.618143 + H 19.913825 10.742030 4.973282 + H 1.214036 15.979527 0.836383 + H 1.358359 17.476442 1.010481 + H 2.390286 7.445471 2.260321 + H 2.070305 5.973095 2.113291 + H 15.509428 8.772084 18.297736 + H 14.251371 8.011575 17.936053 + H 2.164986 6.318148 11.182179 + H 3.218966 6.327193 10.095468 + H 9.055148 19.771841 9.009256 + H 9.994340 20.234355 7.915686 + H 12.887272 16.221041 7.145561 + H 13.828504 15.375449 7.976796 + H 2.782034 7.729455 17.572501 + H 3.478506 9.069249 17.463992 + H 0.813913 9.013662 9.540298 + H 0.907873 9.602664 10.931751 + H 1.611663 10.370613 6.955031 + H 1.426892 8.881297 6.755797 + H 11.569319 2.792807 15.834785 + H 10.368580 2.168582 16.513362 + H 5.660933 13.928780 19.380332 + H 5.737997 12.426877 19.206427 + H 0.134365 19.072616 -0.724483 + H -0.018751 19.090477 0.781549 + H 9.201732 12.872141 2.496357 + H 9.456298 12.897033 3.988494 + H 16.788628 11.234043 12.209613 + H 17.574313 11.332952 10.919337 + H 2.746213 8.702709 4.195199 + H 2.996867 9.918216 3.328245 + H 10.211565 17.359740 15.621149 + H 9.823198 16.689417 14.320482 + H -0.294761 18.824715 14.202086 + H 0.286922 19.149038 12.842544 + H 1.384509 14.589709 6.577245 + H 0.307892 13.569111 6.879193 + H 1.242724 17.700491 6.564055 + H 0.746944 18.238717 5.238759 + H 9.172808 13.568159 7.618389 + H 10.267378 13.419830 6.583106 + H 6.019270 16.037783 4.023368 + H 6.476663 17.413259 3.586613 + H 19.101092 13.949106 14.346483 + H 19.460268 14.606258 15.662173 + H 0.193689 5.364865 9.707939 + H -0.331513 5.489025 8.293498 + H 13.069212 4.037530 6.941364 + H 13.596349 4.590316 8.248441 + H 14.866541 3.817586 11.220490 + H 15.187136 2.384994 11.590347 + H 2.696486 -0.156487 8.971264 + H 1.897491 0.322033 10.164797 + H 10.768963 8.712303 13.572688 + H 11.639620 9.727058 12.862672 + H 3.501892 4.510997 15.512460 + H 2.701112 5.785656 15.673371 + H 6.068482 4.004972 8.090542 + H 6.434687 2.581410 8.452840 + H 10.191143 4.829692 3.291673 + H 11.315558 5.528156 4.026340 + H 14.742475 10.800365 0.641681 + H 14.007409 9.598574 0.087362 + H 17.315275 7.546781 2.288857 + H 18.350716 7.962460 1.265642 + H 3.318725 7.996834 13.657551 + H 3.155054 8.071880 15.160706 + H 17.078145 14.851875 2.881938 + H 18.256853 15.393690 3.662309 + H 8.557198 14.442603 16.925776 + H 9.424718 15.602840 16.486280 + H 8.707486 18.696053 11.054040 + H 10.173925 18.847305 11.398385 + H 12.706339 5.161491 12.738368 + H 13.661237 6.012986 13.547701 + H 15.179902 5.118546 6.759066 + H 15.651428 5.033294 5.322999 + H 10.902058 14.438185 14.348341 + H 11.548813 13.604605 15.434043 + H 18.050841 9.667340 14.218656 + H 17.258525 10.892508 14.622504 + H 1.899104 16.425197 10.842568 + H 1.224070 15.182656 10.301906 + H 9.376583 3.418369 18.259202 + H 9.054424 1.939153 18.264452 + H 15.443399 0.743778 1.484981 + H 14.331590 -0.076126 0.865680 + H 1.170328 4.320504 14.465003 + H 1.806394 3.577476 13.309484 + H 1.849435 15.794035 13.157208 + H 2.458467 16.993748 13.851227 + H 11.991111 7.382537 17.978253 + H 11.795238 6.330900 16.906998 + H 18.068558 7.977711 5.490581 + H 17.587746 6.674374 6.092268 + H 17.116471 5.541781 1.601614 + H 17.641490 4.207059 2.086141 + H 12.153990 13.553634 4.815617 + H 12.628689 13.729582 6.242361 + H 16.330014 11.257761 2.165161 + H 16.012891 11.631772 3.597447 + H 5.154880 5.535489 5.673787 + H 4.083021 4.471601 5.779412 + H 18.907168 10.704097 18.781072 + H 17.714610 9.822259 18.477658 + H 4.292349 2.437911 17.515194 + H 4.417532 2.288417 16.013903 + H 18.092840 11.250951 7.403555 + H 19.457826 10.873239 7.938383 + H 11.016838 3.957561 5.893053 + H 10.498074 4.550537 7.185786 + H 0.569907 12.683934 9.938953 + H 1.892871 13.377656 10.184739 + H 16.319546 8.197457 11.874214 + H 17.326178 8.138060 10.745029 + H 11.219209 5.423499 11.032984 + H 11.008719 3.976127 11.423757 + H 15.358390 17.250274 5.862108 + H 15.560717 18.244485 4.738496 + H 1.379228 13.224549 19.106095 + H 1.673674 12.701482 20.495914 + H 6.597693 2.328303 2.660352 + H 6.543056 2.250890 4.171285 + H 12.891746 -0.427390 11.378358 + H 12.707398 0.214358 12.737060 + H 10.121466 0.512996 0.091711 + H 11.417784 0.369505 0.860387 + H 9.739829 16.900826 12.072975 + H 10.868091 15.940402 12.383629 + H 12.075983 16.443348 17.478504 + H 13.273916 17.360268 17.605422 + H 11.155873 9.209976 17.069162 + H 10.357259 10.489696 16.940996 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O-256 + RUN_TYPE MD + PRINT_LEVEL LOW + + &TIMINGS + THRESHOLD 0.000001 + &END + +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300.0 + &END MD +&END MOTION diff --git a/examples/apps/cp2k/src/POTENTIAL b/examples/apps/cp2k/src/POTENTIAL new file mode 100644 index 0000000000..0e8640ba02 --- /dev/null +++ b/examples/apps/cp2k/src/POTENTIAL @@ -0,0 +1,2376 @@ +################################################################################ +# +# Potential data base file for CP2K (Quickstep) +# +# History: - Creation (12.12.1999, Matthias Krack) +# - Electronic configurations added (11.05.2000,MK) +# - GTH-PP for first-row transition metal added (18.03.2003,MK) +# - Automatic update (16.12.2003,MK) +# +################################################################################ +# +# Pseudopotentials of Goedecker, Teter and Hutter (GTH) +# ----------------------------------------------------- +# +# Literature: - S. Goedecker, M. Teter, and J. Hutter, +# Phys. Rev. B 54, 1703 (1996). +# - C. Hartwigsen, S. Goedecker, and J. Hutter, +# Phys. Rev. B 58, 3641 (1998). +# +# GTH-potential format: +# +# Element symbol Name of the potential Alias names +# n_elec(s) n_elec(p) n_elec(d) ... +# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) +# nprj +# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) +# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) +# . . . +# . . . +# . . . +# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), +# i=1,nprj_ppnl(nprj)) +# +# n_elec : Number of electrons for each angular momentum quantum number +# (electronic configuration -> s p d ...) +# r_loc : Radius for the local part defined by the Gaussian function +# exponent alpha_erf +# nexp_ppl : Number of the local pseudopotential functions +# cexp_ppl : Coefficients of the local pseudopotential functions +# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) +# r : Radius of the non-local part for angular momentum quantum number l +# defined by the Gaussian function exponents alpha_prj_ppnl +# nprj_ppnl: Number of the non-local projectors for the angular momentum +# quantum number l +# hprj_ppnl: Coefficients of the non-local projector functions +# +################################################################################ +# +# Allelectron (full nuclear potential definitions in the GTH-format) +# +################################################################################ +# +H ALLELECTRON ALL + 1 0 0 + 0.20000000 0 +# +He ALLELECTRON ALL + 2 0 0 + 0.20000000 0 +# +Li ALLELECTRON ALL + 3 0 0 + 0.40000000 0 +# +Be ALLELECTRON ALL + 4 0 0 + 0.32500000 0 +# +B ALLELECTRON ALL + 4 1 0 + 0.43392956 0 +# +C ALLELECTRON ALL + 4 2 0 + 0.34883045 0 +# +N ALLELECTRON ALL + 4 3 0 + 0.28917923 0 +# +O ALLELECTRON ALL + 4 4 0 + 0.24762086 0 +# +F ALLELECTRON ALL + 4 5 0 + 0.21852465 0 +# +Ne ALLELECTRON ALL + 4 6 0 + 0.19000000 0 +# +Na ALLELECTRON ALL + 5 6 0 + 0.24631780 0 +# +Mg ALLELECTRON ALL + 6 6 0 + 0.21094954 0 +# +Al ALLELECTRON ALL + 6 7 0 + 0.45000000 0 +# +Si ALLELECTRON ALL + 6 8 0 + 0.44000000 0 +# +P ALLELECTRON ALL + 6 9 0 + 0.43000000 0 +# +S ALLELECTRON ALL + 6 10 0 + 0.42000000 0 +# +Cl ALLELECTRON ALL + 6 11 0 + 0.41000000 0 +# +Ar ALLELECTRON ALL + 6 12 0 + 0.40000000 0 +# +K ALLELECTRON ALL + 7 12 0 + 0.40000000 0 +# +Ca ALLELECTRON ALL + 8 12 0 + 0.39000000 +# +Sc ALLELECTRON ALL + 8 12 1 + 0.38500000 +# +Ti ALLELECTRON ALL + 8 12 2 + 0.3800000 +# +V ALLELECTRON ALL + 8 12 3 + 0.37500000 +# +Cr ALLELECTRON ALL + 8 12 4 + 0.37000000 +# +Mn ALLELECTRON ALL + 8 12 5 + 0.36500000 +# +Fe ALLELECTRON ALL + 8 12 6 + 0.36000000 +# +Co ALLELECTRON ALL + 8 12 7 + 0.35500000 +# +Ni ALLELECTRON ALL + 8 12 8 + 0.35000000 +# +Cu ALLELECTRON ALL + 8 12 9 + 0.53000000 +# +Zn ALLELECTRON ALL + 8 12 10 + 0.34000000 +# +Ga ALLELECTRON ALL + 8 13 10 + 0.49000000 +# +Ge ALLELECTRON ALL + 8 14 10 + 0.54000000 +# +As ALLELECTRON ALL + 8 15 10 + 0.52000000 +# +Se ALLELECTRON ALL + 8 16 10 + 0.51000000 +# +Br ALLELECTRON ALL + 8 17 10 + 0.50000000 +# +Kr ALLELECTRON ALL + 8 18 10 + 0.50000000 +# +I ALLELECTRON ALL + 10 23 20 + 0.50000000 +################################################################################ +# +# Pseudopotentials of Goedecker, Teter and Hutter (GTH) +# optimized for the exchange-correlation functional +# PADE, which is the default for LDA. +# +################################################################################ +# +# BLYP functional +# +################################################################################ +# +H GTH-BLYP-q1 + 1 + 0.20000000 2 -4.19596147 0.73049821 + 0 +# +He GTH-BLYP-q2 + 2 + 0.20000000 2 -9.14737128 1.71197792 + 0 +# +Li GTH-BLYP-q3 + 3 + 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 + 0 +# +Be GTH-BLYP-q4 + 4 + 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 + 0 +# +B GTH-BLYP-q3 + 2 1 + 0.42407181 2 -6.10890761 0.98586957 + 2 + 0.37086003 1 6.34339578 + 0.34936716 0 +# +C GTH-BLYP-q4 + 2 2 + 0.33806609 2 -9.13626871 1.42925956 + 2 + 0.30232223 1 9.66551228 + 0.28637912 0 +# +N GTH-BLYP-q5 + 2 3 + 0.28287094 2 -12.73646720 1.95107926 + 2 + 0.25523449 1 13.67893172 + 0.24313253 0 +# +O GTH-BLYP-q6 + 2 4 + 0.24342026 2 -16.99189235 2.56614206 + 2 + 0.22083140 1 18.38885102 + 0.21720070 0 +# +F GTH-BLYP-q7 + 2 5 + 0.21384014 2 -21.90241518 3.27597572 + 2 + 0.19459028 1 23.79658295 + 0.18786326 0 +# +Ne GTH-BLYP-q8 + 2 6 + 0.19000000 2 -28.61959769 4.15549516 + 2 + 0.17823784 2 27.95784886 0.83365601 + -1.07624528 + 0.15276372 1 0.33116999 +# +Na GTH-BLYP-q9 + 3 6 + 0.23396502 2 -2.68948346 -0.50947769 + 2 + 0.14977690 1 32.85715860 + 0.12319901 1 -13.99900802 +# +Mg GTH-BLYP-q10 + 4 6 + 0.20098403 2 -19.33029317 2.86005812 + 2 + 0.14107967 1 40.67473040 + 0.10456134 1 -10.73617094 +# +Al GTH-BLYP-q3 + 2 1 + 0.45000000 1 -7.66683204 + 2 + 0.49773601 2 6.46303151 -1.58386957 + 2.04476682 + 0.56545785 1 1.81826715 +# +Si GTH-BLYP-q4 + 2 2 + 0.44000000 1 -6.25958674 + 2 + 0.44465247 2 8.31460936 -2.33277947 + 3.01160535 + 0.50279207 1 2.33241791 +# +P GTH-BLYP-q5 + 2 3 + 0.43000000 1 -5.92953335 + 2 + 0.40286945 2 10.41483915 -3.13168757 + 4.04299126 + 0.45245811 1 2.95358263 +# +S GTH-BLYP-q6 + 2 4 + 0.42000000 1 -5.98880045 + 2 + 0.36973266 2 12.55648450 -3.91290459 + 5.05153810 + 0.41287571 1 3.58772114 +# +Cl GTH-BLYP-q7 + 2 5 + 0.41000000 1 -6.35705212 + 2 + 0.34311864 2 14.68134781 -4.64034312 + 5.99065720 + 0.38113517 1 4.22292428 +# +Ar GTH-BLYP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.32154985 2 16.80099893 -5.32871056 + 6.87933576 + 0.35544413 1 4.87719604 +# +Ca GTH-BLYP-q10 + 4 6 + 0.39000000 2 -4.03561119 -1.61257448 + 3 + 0.28936507 2 20.42566030 -7.23674813 + 9.34260166 + 0.31177925 2 7.53169389 -2.08537690 + 2.46745122 + 0.69141876 1 0.05522276 +# +Ti GTH-BLYP-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087501 + -10.49616087 + 0.24331694 1 -9.40665268 +# +V GTH-BLYP-q13 + 4 6 3 + 0.37500000 2 7.09567441 -0.32225919 + 3 + 0.32984260 2 1.99203993 4.73916314 + -6.11823331 + 0.24621323 2 -5.54974480 8.76420181 + -10.36994343 + 0.24115328 1 -9.44436162 +# +Cr GTH-BLYP-q14 + 3 6 5 + 0.37000000 2 5.81498098 -0.67571792 + 3 + 0.31671447 2 2.60698311 5.06715750 + -6.54167220 + 0.23961308 2 -4.66668172 7.57290229 + -8.96037883 + 0.22092939 1 -11.18989241 +# +Mn GTH-BLYP-q15 + 4 6 5 + 0.36500000 2 6.17870291 -0.44450988 + 3 + 0.29784355 2 1.69433567 6.39053422 + -8.25014420 + 0.24582549 2 -6.53742440 7.84591162 + -9.28340782 + 0.22244655 1 -11.66961579 +# +Fe GTH-BLYP-q16 + 4 6 6 + 0.36000000 2 7.01102510 -0.22274667 + 3 + 0.27620533 2 0.61149598 7.99235733 + -10.31808895 + 0.24713005 2 -8.71055592 8.68416924 + -10.27524761 + 0.22353398 1 -12.41150401 +# +Co GTH-BLYP-q17 + 4 6 7 + 0.35500000 2 3.43297847 0.61491331 + 3 + 0.27555403 2 0.19362864 9.18128009 + -11.85298162 + 0.24312795 2 -8.92204873 9.23263048 + -10.92419570 + 0.22362456 1 -11.75878279 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2.41937486 +# +P GTH-BP-q5 + 2 3 + 0.43000000 1 -5.89229627 + 2 + 0.39681575 2 10.93288778 -3.45803253 + 4.46430080 + 0.44912129 1 3.03004831 +# +S GTH-BP-q6 + 2 4 + 0.42000000 1 -6.03304243 + 2 + 0.36545997 2 13.05126503 -4.21706733 + 5.44421051 + 0.41024550 1 3.67822896 +# +Cl GTH-BP-q7 + 2 5 + 0.41000000 1 -6.39460178 + 2 + 0.34001772 2 15.11347341 -4.90811514 + 6.33634940 + 0.37914105 1 4.30633607 +# +Ar GTH-BP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31922565 2 17.15805529 -5.55332249 + 7.16930851 + 0.35391145 1 4.94347383 +# +Ca GTH-BP-q10 + 4 6 + 0.39000000 2 -5.15066460 -1.27635919 + 3 + 0.29180561 2 20.37501847 -6.39225402 + 8.25236446 + 0.30585091 2 8.08679088 -2.35194765 + 2.78286198 + 0.69084590 1 0.05057463 +# +Sc GTH-BP-q11 + 4 6 1 + 0.38500000 2 8.15113811 -0.54578786 + 3 + 0.36408582 2 2.63374349 3.01189542 + -3.88834027 + 0.24337293 2 -2.59643301 7.97785435 + -9.43952457 + 0.25316272 1 -8.16168667 +# +Ti GTH-BP-q12 + 4 6 2 + 0.38000000 2 8.75240544 -0.72051287 + 3 + 0.33725619 2 2.57793688 3.67192953 + -4.74044064 + 0.24244686 2 -4.63571761 8.84700754 + -10.46792049 + 0.24327738 1 -9.40815808 +# +V GTH-BP-q13 + 4 6 3 + 0.37500000 2 7.15179161 -0.34356487 + 3 + 0.32978741 2 1.96706044 4.72624160 + -6.10155167 + 0.24617385 2 -5.58236403 8.79691014 + -10.40864444 + 0.24115908 1 -9.44742960 +# +Cr GTH-BP-q14 + 3 6 5 + 0.37000000 2 5.65864275 -0.68098927 + 3 + 0.31450745 2 2.82535174 5.00194988 + -6.45748952 + 0.24079099 2 -4.43722064 7.25268232 + -8.58148945 + 0.22035720 1 -11.18549799 +# +Mn GTH-BP-q15 + 4 6 5 + 0.36500000 2 6.08697327 -0.45767881 + 3 + 0.29664936 2 1.82641604 6.37301365 + -8.22752524 + 0.24691092 2 -6.51555304 7.91051030 + -9.35984201 + 0.22235797 1 -11.61828411 +# +Fe GTH-BP-q16 + 4 6 6 + 0.36000000 2 6.76627078 -0.22960467 + 3 + 0.27801949 2 0.64092335 7.90310889 + -10.20286971 + 0.25211093 2 -7.91342590 7.66613465 + -9.07069285 + 0.22286543 1 -12.38774903 +# +Co GTH-BP-q17 + 4 6 7 + 0.35500000 2 3.11870813 0.60978675 + 3 + 0.27344715 2 0.60869990 9.05959793 + -11.69589063 + 0.24486484 2 -8.73194160 9.19441838 + -10.87898254 + 0.22321373 1 -11.65940289 +# +Ni GTH-BP-q18 + 4 6 8 + 0.35000000 2 1.98092026 0.67873534 + 3 + 0.26151729 2 0.64051423 9.97129765 + -12.87288991 + 0.22299669 2 -11.03584887 12.32415881 + -14.58214136 + 0.21531615 1 -12.60737765 +# +Cu GTH-BP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42826021 3 9.92997278 -6.73378071 2.06123370 + 12.04587038 -5.32208253 + 4.22427205 + 0.56179993 2 2.52706517 -0.76026621 + 0.89955911 + 0.26481830 1 -12.79028986 +# +Zn GTH-BP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39853504 3 11.71430184 -8.95271466 3.10389577 + 16.60639177 -8.01422441 + 6.36109342 + 0.54277993 2 2.59454952 -0.56410898 + 0.66746275 + 0.25119891 1 -14.42369639 +# +Zr GTH-BP-q12 + 4 6 2 + 0.47000000 2 7.71710396 -1.87349588 + 3 + 0.26012850 2 23.33316266 -8.48756302 + 10.95739674 + 0.28909449 2 8.57471102 -5.33803887 + 6.31605277 + 0.57923104 2 0.03180631 0.27415481 + -0.31086233 +# +Ru GTH-BP-q16 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GTH-PADE-q6 + 2 4 + 0.42000000 1 -6.55449184 + 2 + 0.36175665 2 7.90530250 -1.73188130 + 4.47169830 + 0.40528502 1 3.86657900 +# +Cl GTH-PADE-q7 + 2 5 + 0.41000000 1 -6.86475431 + 2 + 0.33820832 2 9.06223968 -1.96193036 + 5.06568240 + 0.37613709 1 4.46587640 +# +Ar GTH-PADE-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31738081 2 10.24948699 -2.16984522 + 5.60251627 + 0.35161921 1 4.97880101 +# +K GTH-PADE-q1 + 1 + 0.95000000 0 + 3 + 0.95536396 3 0.91461200 -0.11136800 -0.07324712 + 0.28755094 0.18912326 + -0.30022386 + 1.08641063 2 0.31546177 -0.02881727 + 0.06819409 + 0.72060608 1 -1.52951361 +# +K GTH-PADE-q9 + 3 6 + 0.40000000 2 -4.98934751 -0.75604821 + 2 + 0.29482550 2 11.23870466 -2.73733893 + 7.06777871 + 0.32235865 2 5.25670239 -0.39677748 + 0.93894690 +# +Ca GTH-PADE-q10 + 4 6 + 0.39000000 2 -4.92814602 -1.23285409 + 3 + 0.28190948 2 12.35233956 -2.96571964 + 7.65745518 + 0.31034528 2 5.72242348 -0.39028860 + 0.92359141 + 0.90433011 1 0.01680633 +# +Ca GTH-PADE-q2 + 2 + 0.80000000 0 + 3 + 0.66973721 3 1.64501442 -0.59004546 0.07221571 + 1.52349082 -0.18646017 + 0.29599634 + 0.94647402 2 0.58547894 -0.05338365 + 0.12632878 + 0.52654998 1 -3.03232095 +# +Sc GTH-PADE-q11 + 4 6 1 + 0.38500000 2 7.42503638 -0.48985155 + 3 + 0.35970653 2 6.11958455 0.99282105 + -2.56345293 + 0.24323416 2 6.37661838 2.54239924 + -6.01641469 + 0.25294463 1 -8.02089177 +# +Sc GTH-PADE-q3 + 2 0 1 + 0.75000000 0 + 3 + 0.59707941 3 1.83576833 -0.67169514 0.34607449 + 1.73430939 -0.89356049 + 1.41848330 + 0.84799438 2 0.78412669 -0.10426371 + 0.24673297 + 0.45465318 1 -3.85924078 +# +Ti GTH-PADE-q12 + 4 6 2 + 0.38000000 2 7.54878947 -0.58837666 + 3 + 0.33423466 2 6.92573970 1.21689330 + -3.14200499 + 0.24241582 2 5.07908650 2.65559321 + -6.28428053 + 0.24294750 1 -9.12589591 +# +Ti GTH-PADE-q4 + 2 0 2 + 0.72000000 0 + 3 + 0.52841076 3 1.86661330 -0.55779994 0.89250253 + 1.44023325 -2.30443161 + 3.65817177 + 0.79114554 2 0.96791577 -0.11016023 + 0.26068669 + 0.40871178 1 -4.82645635 +# +V GTH-PADE-q13 + 4 6 3 + 0.37500000 2 4.94129058 -0.09644336 + 3 + 0.32665112 2 7.65939048 1.50745391 + -3.89222925 + 0.24640748 2 4.25623049 2.51062024 + -5.94121187 + 0.24079150 1 -8.82851757 +# +V GTH-PADE-q5 + 2 0 3 + 0.69000000 0 + 3 + 0.51470421 3 2.20866978 -0.73461318 0.75055919 + 1.89676307 -1.93793550 + 3.07637723 + 0.74350381 2 1.11575121 -0.12113126 + 0.28664887 + 0.37488959 1 -5.84163317 +# +Cr GTH-PADE-q14 + 3 6 5 + 0.37000000 2 5.11336166 -0.64681932 + 3 + 0.30601140 2 8.61783515 1.60252229 + -4.13769475 + 0.24108963 2 3.16158758 2.12679104 + -5.03290619 + 0.21957702 1 -11.15786828 +# +Cr GTH-PADE-q6 + 1 0 5 + 0.66000000 0 + 3 + 0.49857767 3 2.40075556 -0.80261251 0.72025801 + 2.07233658 -1.85969818 + 2.95217934 + 0.71976824 2 1.14555658 -0.11757619 + 0.27823604 + 0.35434060 1 -6.61587832 +# +Mn GTH-PADE-q15 + 4 6 5 + 0.36500000 2 6.74868332 -0.57656900 + 3 + 0.28075266 2 9.37953150 2.15929667 + -5.57528002 + 0.25453567 2 0.37117568 1.78710271 + -4.22905690 + 0.22142210 1 -12.11538453 +# +Mn GTH-PADE-q7 + 2 0 5 + 0.64000000 0 + 3 + 0.48124608 3 2.79903057 -0.96286281 0.62594958 + 2.48610107 -1.61619487 + 2.56562982 + 0.66930432 2 1.36877564 -0.13385695 + 0.31676337 + 0.32776314 1 -7.99541785 +# +Fe GTH-PADE-q16 + 4 6 6 + 0.36000000 2 5.39250667 -0.03006638 + 3 + 0.26926810 2 10.19372276 2.64717717 + -6.83498206 + 0.24768563 2 0.14561261 2.21217195 + -5.23495429 + 0.22302105 1 -12.02694100 +# +Fe GTH-PADE-q8 + 2 0 6 + 0.61000000 0 + 3 + 0.45448201 3 3.01664046 -1.00040646 0.79478164 + 2.58303836 -2.05211737 + 3.25763534 + 0.63890282 2 1.49964199 -0.13812935 + 0.32687369 + 0.30873177 1 -9.14535371 +# +Co GTH-PADE-q17 + 4 6 7 + 0.35500000 2 3.41839094 0.48207819 + 3 + 0.25914047 2 11.19522589 3.03867482 + -7.84582466 + 0.25142451 2 -0.55146375 1.96043557 + -4.63923731 + 0.22166454 1 -12.07535366 +# +Co GTH-PADE-q9 + 2 0 7 + 0.58000000 0 + 3 + 0.44045735 3 3.33497825 -1.11276628 0.75413363 + 2.87315017 -1.94716465 + 3.09102805 + 0.61004847 2 1.63400481 -0.15047260 + 0.35608316 + 0.29166058 1 -10.35880017 +# +Ni GTH-PADE-q10 + 2 0 8 + 0.56000000 0 + 3 + 0.42539870 3 3.61965071 -1.19635099 0.74622158 + 3.08896496 -1.92673583 + 3.05859831 + 0.58408076 2 1.74222007 -0.16325873 + 0.38634067 + 0.27811348 1 -11.60842823 +# +Ni GTH-PADE-q18 + 4 6 8 + 0.35000000 2 3.61031072 0.44963832 + 3 + 0.24510489 2 12.16113071 3.51625420 + -9.07892931 + 0.23474136 2 -0.82062357 2.54774737 + -6.02907069 + 0.21494950 1 -13.39506212 +# +Cu GTH-PADE-q1 + 1 + 0.58000000 0 + 3 + 0.84328288 3 0.97578662 0.31838619 -0.03250652 + -0.82206962 0.08393146 + -0.13323707 + 1.08954266 2 0.02457986 0.10522210 + -0.24900093 + 1.29160225 1 -0.06529208 +# +Cu GTH-PADE-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42373431 3 3.88805001 -1.26901549 0.55872509 + 3.27658391 -1.44262198 + 2.29009139 + 0.57217697 2 1.75127242 -0.15844220 + 0.37494269 + 0.26614275 1 -12.67695749 +# +Zn GTH-PADE-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.40086620 3 4.27870973 -1.40486350 0.69522313 + 3.62734196 -1.79505840 + 2.84956686 + 0.53961806 2 2.02388400 -0.18244417 + 0.43174171 + 0.25215059 1 -14.33836841 +# +Zn GTH-PADE-q2 + 2 + 0.57000000 0 + 3 + 0.64071219 3 2.08855724 0.08453570 -0.22965773 + -0.21827024 0.59297371 + -0.94131659 + 0.96760483 2 0.16354600 0.09596150 + -0.22708635 + 1.33035200 1 0.01048578 +# +Zn GTH-PADE-q20 + 4 6 10 + 0.34000000 2 -0.62164886 1.27422289 + 3 + 0.23892824 2 0.30844368 12.35877752 + -15.95511318 + 0.23960139 2 -9.43744220 8.39596370 + -9.93423822 + 0.20656246 1 -14.03217427 +# +Ga GTH-PADE-q13 + 3 0 10 + 0.49000000 0 + 3 + 0.38471302 3 4.83177912 -1.64143552 0.69123928 + 4.23816829 -1.78477215 + 2.83323796 + 0.58613014 2 1.94052725 0.12666261 + -0.29973843 + 0.24080302 1 -15.79567538 +# +Ga GTH-PADE-q3 + 2 1 + 0.56000000 0 + 3 + 0.61079074 3 2.36932516 0.09644314 -0.13462450 + -0.24901512 0.34759896 + -0.55179624 + 0.70459583 2 0.74630529 0.21683799 + -0.51313234 + 0.98257967 1 0.07543656 +# +Ge GTH-PADE-q4 + 2 2 + 0.54000000 0 + 3 + 0.49374254 3 3.82689099 -0.42611775 -0.32795553 + 1.10023129 0.84677753 + -1.34421765 + 0.60106438 2 1.36251781 0.26511216 + -0.62736987 + 0.78836851 1 0.19120485 +# +As GTH-PADE-q5 + 2 3 + 0.52000000 0 + 3 + 0.45640025 3 4.56076106 -0.65545935 -0.33517391 + 1.69238876 0.86541531 + -1.37380421 + 0.55056168 2 1.81224664 0.27329186 + -0.64672658 + 0.68528272 1 0.31237276 +# +Se GTH-PADE-q6 + 2 4 + 0.51000000 0 + 3 + 0.43253108 3 5.14513084 -0.79473967 -0.33405137 + 2.05200900 0.86251693 + -1.36920317 + 0.47247252 2 2.85880607 0.24960384 + -0.59067050 + 0.61342013 1 0.43482888 +# +Br GTH-PADE-q7 + 2 5 + 0.50000000 0 + 3 + 0.42820734 3 5.39883713 -0.70499608 -0.32301656 + 1.82029205 0.83402517 + -1.32397392 + 0.45532308 2 3.10882269 0.26715405 + -0.63220188 + 0.55784727 1 0.55590294 +# +Kr GTH-PADE-q8 + 2 6 + 0.50000000 0 + 3 + 0.41075893 3 5.91119429 -0.76196004 -0.35573234 + 1.96737236 0.91849694 + -1.45806869 + 0.43025641 2 3.52435692 0.29208431 + -0.69119763 + 0.51712005 1 0.62922850 +# +Rb GTH-PADE-q1 + 1 + 1.09620685 2 0.84733274 -0.74812032 + 3 + 0.95569909 3 0.88746022 -0.34976454 -0.00164684 + 0.90308815 0.00425212 + -0.00675003 + 1.15668058 2 0.46173448 -0.14203355 + 0.33611273 + 0.66432256 1 -1.36293829 +# +Rb GTH-PADE-q9 + 3 6 + 0.49000000 2 4.50415106 -0.74101810 + 3 + 0.28230077 2 9.53632920 -3.67415744 + 9.48663373 + 0.30188614 2 2.20959243 -2.31371511 + 5.47524928 + 0.51489528 1 0.44937574 +# +Sr GTH-PADE-q10 + 4 6 + 0.48000000 2 5.57145509 -1.07996304 + 3 + 0.27544056 2 9.99513531 -3.61608019 + 9.33667892 + 0.30224313 2 3.16912572 -1.71111259 + 4.04923144 + 0.50204544 1 0.43872821 +# +Sr GTH-PADE-q2 + 2 + 1.01000000 2 0.68474888 -0.06212465 + 3 + 0.83756431 3 1.20039504 -0.35889978 -0.07706135 + 0.92667525 0.19897155 + -0.31585755 + 1.17417825 2 0.43998339 -0.00771915 + 0.01826685 + 0.74317548 1 -1.38699026 +# +Y GTH-PADE-q11 + 4 6 1 + 0.47500000 2 6.89262113 -1.44841137 + 3 + 0.25929613 2 11.06849407 -4.05874563 + 10.47963616 + 0.28851147 2 3.01907548 -1.80967898 + 4.28248210 + 0.50364209 2 0.33991901 -0.00795600 + 0.01804251 +# +Y GTH-PADE-q3 + 2 0 1 + 0.90000000 1 -0.34389132 + 3 + 0.78245699 3 1.52065466 -0.57489340 -0.04611453 + 1.48436836 0.11906721 + -0.18901334 + 1.00807397 2 0.79309422 -0.05899974 + 0.13961886 + 0.65385059 2 -1.25692979 0.03323415 + -0.07536797 +# +Zr GTH-PADE-q12 + 4 6 2 + 0.47000000 2 6.34261837 -1.73217100 + 3 + 0.26250960 2 11.10177456 -3.71411720 + 9.58980939 + 0.28881376 2 3.44681955 -1.78708731 + 4.22902044 + 0.58825239 2 0.33463695 0.08621617 + -0.19551990 +# +Zr GTH-PADE-q4 + 2 0 2 + 0.75000000 1 -0.78261098 + 3 + 0.64999821 3 1.73987747 -0.92494916 0.29407499 + 2.38820846 -0.75929835 + 1.20534876 + 0.87440769 2 1.01829381 -0.22321509 + 0.52822332 + 0.63066761 2 -1.17391058 -0.09356197 + 0.21217861 +# +Nb GTH-PADE-q13 + 3 6 4 + 0.46000000 2 6.49406426 -1.83768021 + 3 + 0.24868531 2 12.40267367 -4.40226810 + 11.36660736 + 0.27339385 2 3.77628144 -2.07243755 + 4.90428236 + 0.46303255 2 0.41535030 -0.03813977 + 0.08649287 +# +Nb GTH-PADE-q5 + 1 0 4 + 0.72400000 1 4.02105754 + 3 + 0.69970828 2 1.53265135 -0.55316427 + 1.42826399 + 0.84667164 2 0.60967518 -0.25218878 + 0.59678758 + 0.51607226 2 -2.69682992 0.74741000 + -1.69496657 +# +Mo GTH-PADE-q14 + 3 6 5 + 0.45000000 2 6.28568221 -2.23304572 + 3 + 0.25315413 2 12.32297742 -3.96895187 + 10.24778966 + 0.27580605 2 4.24039118 -1.98494381 + 4.69723438 + 0.58239730 2 0.40037465 0.13423957 + -0.30442674 +# +Mo GTH-PADE-q6 + 1 0 5 + 0.69900000 1 7.99586821 + 3 + 0.67812595 2 1.28960728 -0.38656751 + 0.99811301 + 0.80077140 2 0.30141227 -0.31338933 + 0.74161451 + 0.45338393 2 -2.80970771 3.00775463 + -6.82094635 +# +Tc GTH-PADE-q15 + 3 6 6 + 0.43000001 2 14.91001129 1.04638147 + 3 + 0.36972111 2 3.91740844 2.04044213 + -5.26839892 + 0.35777235 2 -0.27000007 1.57949660 + -3.73777116 + 0.51048733 2 -1.58670910 -0.49930056 + 1.13230724 +# +Tc GTH-PADE-q7 + 1 0 6 + 0.67300000 1 13.31538067 + 3 + 0.67761188 2 0.81921767 -0.13495785 + 0.34845968 + 0.78427538 2 0.02867266 -0.27820911 + 0.65836292 + 0.51988975 2 -5.98422427 -0.31829379 + 0.72182246 +# +Ru GTH-PADE-q16 + 3 6 7 + 0.43000000 2 13.58257130 0.59622675 + 3 + 0.36408374 2 4.48063220 2.04055059 + -5.26867898 + 0.36405317 2 -0.32037214 1.29296495 + -3.05971352 + 0.49585036 2 -1.59787017 -0.51393501 + 1.16549505 +# +Ru GTH-PADE-q8 + 1 0 7 + 0.64721429 1 8.68772333 + 3 + 0.62565612 2 1.63786602 -0.51484914 + 1.32933477 + 0.74642487 2 0.63901157 -0.27483407 + 0.65037612 + 0.44035802 2 -4.88336495 1.35098513 + -3.06374629 +# +Rh GTH-PADE-q17 + 3 6 8 + 0.42000000 2 15.22501231 0.41591144 + 3 + 0.35005185 2 4.71529244 2.24847003 + -5.80552464 + 0.35025339 2 -0.50469386 1.42536937 + -3.37303956 + 0.49694980 2 -1.68559431 -0.61192128 + 1.38770701 +# +Rh GTH-PADE-q9 + 1 0 8 + 0.62142857 1 5.39796233 + 3 + 0.59807882 2 2.24211131 -0.83330982 + 2.15159669 + 0.70958567 2 1.15527830 -0.29785195 + 0.70484635 + 0.36920687 2 -1.05305819 4.81701344 + -10.92395969 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-1.60378823 0.38651363 + 4.14096341 -0.99797391 + 1.58423446 + 0.59856481 2 1.94014994 -0.64058146 + 1.51589242 + 0.37787436 2 -4.19007193 0.33960669 + -0.77015558 +# +Cd GTH-PADE-q2 + 2 + 0.62500000 1 -1.79683799 + 3 + 0.82846467 3 1.48529241 0.16450606 -0.09953846 + -0.42475283 0.25700719 + -0.40798627 + 0.97287254 2 0.46920843 0.18936149 + -0.44811107 + 1.24094900 1 0.06541164 +# +In GTH-PADE-q13 + 2 1 10 + 0.53000000 1 2.39540385 + 3 + 0.47408054 3 3.55441064 -1.84126870 0.38183068 + 4.75413535 -0.98588258 + 1.56504008 + 0.55981945 2 2.22366425 -0.86006177 + 2.03527762 + 0.36048751 2 -4.56641372 0.34120718 + -0.77378515 +# +In GTH-PADE-q3 + 2 1 + 0.61000000 1 2.86577676 + 3 + 0.77060197 3 1.25619360 0.15385620 -0.06790534 + -0.39725499 0.17533083 + -0.27832906 + 0.85813160 2 0.49445864 0.16091263 + -0.38078878 + 1.08869090 1 0.12920778 +# +Sn GTH-PADE-q4 + 2 2 + 0.60500000 1 4.61091234 + 3 + 0.66354369 3 1.64879146 0.05498623 -0.14066273 + -0.14197384 0.36318961 + -0.57654563 + 0.74586492 2 0.76935544 0.18807652 + -0.44507028 + 0.94445897 1 0.22511508 +# +Sb GTH-PADE-q5 + 2 3 + 0.59000000 1 6.68022783 + 3 + 0.59768356 3 1.95147672 -0.01453812 -0.19191821 + 0.03753727 0.49553069 + -0.78663058 + 0.67212204 2 0.97031285 0.19722998 + -0.46673132 + 0.85655729 1 0.30010262 +# +Te GTH-PADE-q6 + 2 4 + 0.57500000 1 9.38708481 + 3 + 0.55645602 3 2.04689031 0.01136047 -0.21497109 + -0.02933260 0.55505297 + -0.88111927 + 0.61526187 2 1.03347754 0.20333245 + -0.48117240 + 0.80510072 1 0.31741073 +# +I GTH-PADE-q7 + 2 5 + 0.56000000 1 14.66182521 + 3 + 0.55283008 3 1.33805374 0.32333643 -0.11404312 + -0.83485108 0.29445806 + -0.46743768 + 0.56225147 2 0.67449617 0.24415947 + -0.57778677 + 0.79432495 1 0.22434543 +# +Xe GTH-PADE-q8 + 2 6 + 0.56000000 1 12.73427972 + 3 + 0.50737118 3 2.23645069 0.15629453 -0.27630330 + -0.40355073 0.71341207 + -1.13250655 + 0.54102371 2 1.13004299 0.31810090 + -0.75276413 + 0.72982111 1 0.28013078 +# +Cs GTH-PADE-q1 + 1 + 1.20000000 0 + 3 + 1.22473727 3 0.61152657 -0.09288578 -0.07173455 + 0.23983004 0.18521782 + -0.29402418 + 1.28047759 2 0.24489277 -0.09604275 + 0.22727863 + 1.10752212 1 -0.54216260 +# +Cs GTH-PADE-q9 + 3 6 + 0.54000000 2 35.23443810 -3.31807009 + 4 + 0.45682103 2 -0.28237849 1.07705949 + -2.78095565 + 0.36246700 2 -2.69673321 0.96809883 + -2.29093996 + 0.76146205 1 0.18375440 + 0.33350703 1 -17.94825944 +# +Ba GTH-PADE-q10 + 4 6 + 0.54000000 2 24.47865325 -2.50084994 + 4 + 0.51477613 2 1.04672903 0.37847454 + -0.97721707 + 0.37519011 2 -0.20243912 -0.28749217 + 0.68033065 + 0.66540319 1 0.37841850 + 0.30492043 1 -18.79520777 +# +Ba GTH-PADE-q2 + 2 + 1.20000000 0 + 3 + 1.01618684 3 0.92259259 -0.29570030 -0.08135711 + 0.76349489 0.21006316 + -0.33346493 + 1.24987991 2 0.44716819 -0.06384326 + 0.15108073 + 0.93715823 1 -0.71893382 +# +La GTH-PADE-q11 + 4 6 1 + 0.53500000 2 19.90930823 -1.47483023 + 4 + 0.55177542 2 1.29327192 0.43447877 + -1.12181937 + 0.47630806 3 1.17252682 0.35023609 0.00887640 + -0.82880986 -0.02100539 + 0.02985728 + 0.62667220 1 0.32837704 + 0.29931017 1 -18.26943896 +# +Ce GTH-PADE-q12 + 4 6 0 2 + 0.53500000 2 18.84746984 -0.76563607 + 4 + 0.52179048 2 1.32161643 0.65857911 + -1.70044394 + 0.47032440 2 0.97264078 0.61330161 + -1.45133651 + 0.70359268 1 0.07424079 + 0.30671668 1 -17.21478997 +# +Pr GTH-PADE-q13 + 4 6 0 3 + 0.53208333 2 18.42473909 -0.65766893 + 4 + 0.52684996 2 1.01262106 0.66537143 + -1.71798165 + 0.45889736 2 1.11706004 0.78265878 + -1.85210872 + 0.74760989 1 0.01757109 + 0.30077296 1 -17.89711891 +# +Nd GTH-PADE-q14 + 4 6 0 4 + 0.52916670 2 17.81503043 -0.59479767 + 4 + 0.50299986 2 1.52910988 0.83413680 + -2.15373194 + 0.46701290 2 0.72155346 0.69619548 + -1.64749920 + 0.32528958 1 -0.54324017 + 0.29474281 1 -18.52022760 +# +Pm GTH-PADE-q15 + 4 6 0 5 + 0.52625000 2 18.25172292 -0.49210744 + 4 + 0.48987856 2 1.30897757 0.97124774 + -2.50775088 + 0.47226017 2 0.16051238 0.66146221 + -1.56530528 + 0.47370914 1 -0.42995241 + 0.29152652 1 -19.30505668 +# +Sm GTH-PADE-q16 + 4 6 0 6 + 0.52333337 2 17.20679172 -0.53280292 + 4 + 0.47967676 2 1.72363519 1.02996853 + -2.65936731 + 0.49059775 2 -0.08240311 0.46948681 + -1.11100858 + 0.47084026 1 -0.41063034 + 0.28404049 1 -19.98429201 +# +Eu GTH-PADE-q17 + 4 6 0 7 + 0.52041668 2 17.37351625 -0.64846778 + 4 + 0.46904261 2 1.76363790 1.12972280 + -2.91693172 + 0.44590722 2 0.51804594 0.90228057 + -2.13518555 + 0.49003840 1 -0.42611996 + 0.27840128 1 -20.94652763 +# +Gd GTH-PADE-q18 + 4 6 0 8 + 0.51750004 2 17.51255640 -0.71953420 + 4 + 0.46201372 2 1.55185591 1.18850339 + -3.06870256 + 0.45695327 2 -0.05834713 0.71741382 + -1.69771095 + 0.48236813 1 -0.56260077 + 0.27338980 1 -21.92349011 +# +Tb GTH-PADE-q19 + 4 6 0 9 + 0.51458335 2 17.60361623 -0.82808004 + 4 + 0.44869440 2 1.71848088 1.33046245 + -3.43523929 + 0.42422013 2 0.56239978 1.17553634 + -2.78182671 + 0.48280866 1 -0.62580219 + 0.26825995 1 -22.91169709 +# +Dy GTH-PADE-q20 + 4 6 0 10 + 0.51166666 2 16.99433138 -0.95529792 + 4 + 0.44059045 2 1.94031950 1.37870375 + -3.55979777 + 0.43464206 2 0.01431536 0.86469334 + -2.04623793 + 0.46722880 1 -0.66892417 + 0.26167045 1 -23.92235817 +# +Ho GTH-PADE-q21 + 4 6 0 11 + 0.50875002 2 16.78157003 -1.17351448 + 4 + 0.43221176 2 2.05279689 1.42314101 + -3.67453429 + 0.42013792 2 0.25329464 0.99529117 + -2.35528878 + 0.44713057 1 -0.74286267 + 0.25499226 1 -25.19721081 +# +Er GTH-PADE-q22 + 4 6 0 12 + 0.50583333 2 17.10529281 -1.43095318 + 4 + 0.41994801 2 2.14450257 1.54307528 + -3.98420323 + 0.41445530 2 0.05408736 0.96959341 + -2.29447680 + 0.41838497 1 -0.99900632 + 0.24912591 1 -26.69680936 +# +Tm GTH-PADE-q23 + 4 6 0 13 + 0.50291669 2 17.24729254 -1.62769708 + 4 + 0.41337286 2 1.94719583 1.59627195 + -4.12155644 + 0.40992301 2 -0.09449281 0.93984837 + -2.22408718 + 0.39287009 1 -1.35330770 + 0.24391696 1 -28.10415875 +# +Yb GTH-PADE-q24 + 4 6 0 14 + 0.50000000 2 17.35714421 -1.77391642 + 4 + 0.40230918 2 2.12077095 1.86019003 + -4.80298999 + 0.41435774 2 -0.92321216 0.70931244 + -1.67853959 + 0.44402468 1 -0.88996733 + 0.23829829 1 -29.93285367 +# +Lu GTH-PADE-q25 + 4 6 1 14 + 0.49700000 2 17.03705292 -1.66161023 + 4 + 0.39120615 2 2.18467779 2.10393860 + -5.43234610 + 0.39389567 2 -0.71981878 1.15101512 + -2.72379890 + 0.43651827 1 -1.17324513 + 0.23262926 1 -31.85226177 +# +Hf GTH-PADE-q12 + 4 6 2 + 0.56000000 2 5.13480056 0.52919062 + 3 + 0.42281035 3 2.56444209 2.32910852 0.27075363 + -6.01373234 -0.69908286 + 1.10975964 + 0.47268130 2 -1.02527490 0.79129612 + -1.87254839 + 0.42638752 2 1.45936326 2.32948018 + -5.28276448 +# +Ta GTH-PADE-q13 + 4 6 3 + 0.55000000 2 4.54623627 0.77942234 + 3 + 0.42185350 3 2.70813558 2.24282880 0.23120613 + -5.79095906 -0.59697167 + 0.94766314 + 0.46134516 2 -0.72485277 0.93609767 + -2.21521141 + 0.41099434 2 1.34849472 2.37542018 + -5.38694662 +# +Ta GTH-PADE-q5 + 2 0 3 + 0.74400000 1 3.62311645 + 3 + 0.58180113 2 2.00533833 -1.17236605 + 3.02703613 + 0.77064628 2 0.51856664 -0.50091380 + 1.18537841 + 0.53436996 2 -2.20220040 0.73493457 + -1.66667495 +# +W GTH-PADE-q14 + 4 6 4 + 0.54000000 2 4.80025094 0.90154434 + 3 + 0.41856963 3 2.69220433 2.33255747 0.29723855 + -6.02263750 -0.76746663 + 1.21831550 + 0.44955492 2 -0.70208426 1.03602407 + -2.45168043 + 0.39960167 2 1.17743639 2.44891670 + -5.55362106 +# +W GTH-PADE-q6 + 2 0 4 + 0.71900000 1 4.05844991 + 3 + 0.58246289 2 2.16116556 -1.06177835 + 2.74149991 + 0.74230741 2 0.60097339 -0.54932611 + 1.29994284 + 0.53495887 2 -2.51706347 0.34797654 + -0.78913661 +# +Re GTH-PADE-q15 + 4 6 5 + 0.53000000 2 5.59266028 0.94395680 + 3 + 0.40325199 3 2.76072043 2.47732079 0.21194880 + -6.39641476 -0.54724946 + 0.86873158 + 0.44095069 2 -0.90054631 1.06118049 + -2.51121137 + 0.39039544 2 0.87525142 2.50135628 + -5.67254285 +# +Re GTH-PADE-q7 + 2 0 5 + 0.69300000 1 8.18081618 + 3 + 0.50981621 2 2.26937936 -1.36659354 + 3.52852934 + 0.74583906 2 0.49669329 -0.39123421 + 0.92582911 + 0.50095420 2 -3.68962967 0.83544051 + -1.89460099 +# +Os GTH-PADE-q16 + 4 6 6 + 0.52000000 2 5.61307299 0.92195476 + 3 + 0.41057830 3 2.78575826 2.59185074 0.54822025 + -6.69212983 -1.41549860 + 2.24703437 + 0.42239546 2 -0.59000550 1.27547446 + -3.01832347 + 0.38025200 2 0.88013282 2.52796761 + -5.73289168 +# +Os GTH-PADE-q8 + 2 0 6 + 0.66700000 1 9.44045936 + 3 + 0.51030708 2 2.40236688 -1.17998407 + 3.04670577 + 0.71755329 2 0.49952321 -0.44509384 + 1.05328427 + 0.48758605 2 -4.14203471 0.73468110 + -1.66610013 +# +Ir GTH-PADE-q17 + 4 6 7 + 0.51000000 2 4.90450946 1.31378645 + 3 + 0.40446887 3 3.24327835 2.83328456 0.72142882 + -7.31550927 -1.86272120 + 2.95697824 + 0.41142571 2 -0.38057445 1.48088044 + -3.50440273 + 0.37642813 2 0.75431547 2.59088743 + -5.87558042 +# +Ir GTH-PADE-q9 + 2 0 7 + 0.64100000 1 10.72001591 + 3 + 0.50996044 2 2.44599887 -1.08871009 + 2.81103736 + 0.68497052 2 0.46179182 -0.55134721 + 1.30472564 + 0.47174528 2 -4.54548411 0.72115617 + -1.63542847 +# +Pt GTH-PADE-q10 + 1 0 9 + 0.61600000 1 11.02741707 + 3 + 0.52013211 2 2.44743006 -1.02260695 + 2.64035978 + 0.65897566 2 0.40845297 -0.69628711 + 1.64771604 + 0.45124318 2 -4.55229454 0.92706936 + -2.10239568 +# +Pt GTH-PADE-q18 + 3 6 9 + 0.50000000 2 5.44583159 1.15638204 + 3 + 0.40994150 3 2.99436565 2.88489700 1.03520925 + -7.44877202 -2.67289879 + 4.24309529 + 0.39865199 2 -0.22518140 1.59606293 + -3.77697426 + 0.36796397 2 0.63206655 2.53790667 + -5.75543134 +# +Au GTH-PADE-q1 + 1 + 0.65000000 2 -1.96371223 -1.69812291 + 2 + 0.91930757 3 1.53959915 0.18155717 -0.19323771 + -0.46877861 0.49893761 + -0.79203890 + 1.14035080 3 0.47122943 0.21024830 -0.06235977 + -0.49753827 0.14757016 + -0.20975780 +# +Au GTH-PADE-q11 + 1 0 10 + 0.59000000 1 11.60442790 + 3 + 0.52117975 2 2.53861359 -1.04613664 + 2.70111320 + 0.63061306 2 0.39485270 -0.86959213 + 2.05783056 + 0.44070643 2 -4.71906966 0.72777081 + -1.65042907 +# +Hg GTH-PADE-q12 + 2 0 10 + 0.57000000 1 2.13457183 + 3 + 0.52180188 2 3.29392021 -1.80519780 + 4.66100069 + 0.62164790 2 2.10096040 -0.71415047 + 1.68998846 + 0.40189401 2 -1.66988578 1.09060737 + -2.47326503 +# +Hg GTH-PADE-q2 + 2 + 0.64000000 1 -3.29632880 + 3 + 0.81210780 3 1.76504143 0.18053035 -0.19516558 + -0.46612737 0.50391537 + -0.79994085 + 1.05371378 2 0.47405588 0.22473320 + -0.53181582 + 1.10000000 1 0.12063831 +# +Tl GTH-PADE-q13 + 2 1 10 + 0.55000000 1 7.30188582 + 3 + 0.50242266 2 3.32656022 -1.68141322 + 4.34139027 + 0.57201594 2 1.27280729 -1.26443781 + 2.99220598 + 0.39318504 2 -3.20065227 1.32653373 + -3.00829573 +# +Tl GTH-PADE-q3 + 2 1 + 0.63000000 1 -1.23584552 + 3 + 0.75400547 3 1.87576571 0.11761462 -0.19062668 + -0.30367964 0.49219597 + -0.78133689 + 0.90374170 2 0.75966830 0.24793467 + -0.58672051 + 1.06351212 1 0.24761396 +# +Pb GTH-PADE-q4 + 2 2 + 0.61750000 1 0.75314257 + 3 + 0.70525860 3 1.97992741 0.06388872 -0.19665860 + -0.16495996 0.50777033 + -0.80606040 + 0.84664105 2 0.86442030 0.22860106 + -0.54096885 + 0.97193857 1 0.37496708 +# +Bi GTH-PADE-q5 + 2 3 + 0.60500000 1 6.67943714 + 3 + 0.67885795 3 1.37763378 0.19895396 -0.11491910 + -0.51369691 0.29671983 + -0.47102814 + 0.79867267 2 0.65557809 0.17026993 + -0.40293219 + 0.93468255 1 0.37847579 +# +Po GTH-PADE-q6 + 2 4 + 0.59250000 1 10.41173070 + 3 + 0.64794961 3 1.14420296 0.28499406 -0.08280174 + -0.73585149 0.21379318 + -0.33938616 + 0.74894708 2 0.59456184 0.14942108 + -0.35359482 + 0.88046840 1 0.43323228 +# +At GTH-PADE-q7 + 2 5 + 0.58000000 1 13.52041116 + 3 + 0.62782694 3 0.94555652 0.37409257 -0.04645981 + -0.96590285 0.11995872 + -0.19042856 + 0.70982320 2 0.52707805 0.13472635 + -0.31882073 + 0.83836499 1 0.46894787 +# +Rn GTH-PADE-q8 + 2 6 + 0.57000000 1 14.62918461 + 3 + 0.61518195 3 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045583 + 0.67669721 2 0.61227859 0.14541822 + -0.34412231 + 0.78833715 1 0.55774596 +# +################################################################################ +# +# PBE functional +# +################################################################################ +# +H GTH-PBE-q1 + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 +# +He GTH-PBE-q2 + 2 + 0.20000000 2 -9.12214383 1.70270770 + 0 +# +Li GTH-PBE-q3 + 3 + 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 + 0 +# +Be GTH-PBE-q4 + 4 + 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 + 0 +# +B GTH-PBE-q3 + 2 1 + 0.41899146 2 -5.85946171 0.90375643 + 2 + 0.37132046 1 6.29728018 + 0.36456309 0 +# +C GTH-PBE-q4 + 2 2 + 0.33847124 2 -8.80367398 1.33921085 + 2 + 0.30257575 1 9.62248665 + 0.29150694 0 +# +N GTH-PBE-q5 + 2 3 + 0.28379052 2 -12.41522559 1.86809592 + 2 + 0.25540500 1 13.63026257 + 0.24549453 0 +# +O GTH-PBE-q6 + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 2 + 0.22095592 1 18.33745811 + 0.21133247 0 +# +F GTH-PBE-q7 + 2 5 + 0.21492959 2 -21.57302836 3.19977615 + 2 + 0.19468402 1 23.74354045 + 0.18615608 0 +# +Ne GTH-PBE-q8 + 2 6 + 0.19000000 2 -27.12015973 4.36044962 + 2 + 0.17605938 2 28.17737082 0.83365601 + -1.07624528 + 0.19547452 1 -0.23629360 +# +Na GTH-PBE-q9 + 3 6 + 0.23652322 2 0.29510499 -0.91388488 + 2 + 0.14356046 1 34.60149228 + 0.12993224 1 -14.27746168 +# +Mg GTH-PBE-q10 + 4 6 + 0.19275787 2 -20.57539077 3.04016732 + 2 + 0.14140682 1 41.04729209 + 0.10293187 1 -9.98562566 +# +Mg GTH-PBE-q2 + 2 + 0.57696017 1 -2.69040744 + 2 + 0.59392350 2 3.50321099 -0.71677167 + 0.92534825 + 0.70715728 1 0.83115848 +# +Al GTH-PBE-q3 + 2 1 + 0.45000000 1 -7.55476126 + 2 + 0.48743529 2 6.95993832 -1.88883584 + 2.43847659 + 0.56218949 1 1.86529857 +# +Si GTH-PBE-q4 + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 +# +P GTH-PBE-q5 + 2 3 + 0.43000000 1 -5.87594327 + 2 + 0.39637742 2 11.00886207 -3.47035607 + 4.48021042 + 0.44829838 1 3.05606416 +# +S GTH-PBE-q6 + 2 4 + 0.42000000 1 -5.98626038 + 2 + 0.36482035 2 13.14354448 -4.24183045 + 5.47617957 + 0.40948048 1 3.70089057 +# +Cl GTH-PBE-q7 + 2 5 + 0.41000000 1 -6.39208181 + 2 + 0.33953864 2 15.21898983 -4.93452321 + 6.37044208 + 0.37847416 1 4.33877527 +# +Ar GTH-PBE-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31881468 2 17.25203807 -5.58548836 + 7.21083447 + 0.35337019 1 4.97421551 +# +Ca GTH-PBE-q10 + 4 6 + 0.39000000 2 -4.16707222 -1.58379781 + 3 + 0.28935572 2 20.53187635 -7.12978578 + 9.20451387 + 0.32788206 2 5.80560513 -0.42875336 + 0.50730782 + 0.67961713 1 0.05806826 +# +Ti GTH-PBE-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087501 + -10.49616087 + 0.24331694 1 -9.40665268 +# +Zr GTH-PBE-q12 + 4 6 2 + 0.47000000 2 7.79605677 -1.89321030 + 3 + 0.25982885 2 23.38087417 -8.57193933 + 11.06632609 + 0.28896899 2 8.59276581 -5.37735808 + 6.36257589 + 0.58124504 2 0.02781064 0.27686186 + -0.31393184 +# +################################################################################ +# +# OLYP functional +# +################################################################################ +# +H GTH-OLYP-q1 + 1 + 0.20000000 2 -4.16025705 0.71696182 + 0 +# +O GTH-OLYP-q6 + 2 4 + 0.24340006 2 -16.34721549 2.41772603 + 2 + 0.22079018 1 18.31443918 + 0.22008988 0 diff --git a/examples/apps/cpmd/cpmd_check.py b/examples/apps/cpmd/cpmd_check.py new file mode 100644 index 0000000000..0c33bdc2c4 --- /dev/null +++ b/examples/apps/cpmd/cpmd_check.py @@ -0,0 +1,71 @@ +import os + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.utility.functions import standard_threshold +from reframe.utility.parsers import StatefulParser + + +class CPMDCheck(RunOnlyRegressionTest): + def __init__(self, **kwargs): + super().__init__('cpmd_check', os.path.dirname(__file__), **kwargs) + self.descr = 'CPMD check (C4H6 metadynamics)' + + # Uncomment and adjust for your site + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-intel' ] + + # Uncomment and adjust to load the CPMD module + # self.modules = [ 'CPMD' ] + + self.executable = 'cpmd.x' + self.executable_opts = [ 'ana_c4h6.in' ] + + # Uncomment and adjust for your site + # self.num_tasks = 16 + # self.num_tasks_per_node = 1 + # self.use_multithreading = True + + self.sanity_patterns = { + '-' : { + 'CLASSICAL ENERGY\s+-(?P\d+\.?\d*)' : [ + ('result', float, + lambda value, **kwargs: \ + standard_threshold(value, (25.812675, -1e-2, 1e-2))) + ] + } + } + + self.parser = StatefulParser(standard_threshold) + self.perf_patterns = { + '-' : { + '(?PTIMING)' : [ + ('perf_section', str, self.parser.on) + ], + '^ cpmd(\s+[\d\.]+){3}\s+(?P\S+)' : [ + ('perf', float, self.parser.match) + ] + } + } + + self.reference = { + # Uncomment and adjust the references for your systems/partitions + # 'sys1' : { + # 'perf' : (233.04, None, 0.15) + # }, + # 'sys2' : { + # 'perf' : (332.20, None, 0.15) + # }, + '*' : { + 'perf_section' : None, + } + } + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + +def _get_checks(**kwargs): + return [ CPMDCheck(**kwargs) ] diff --git a/examples/apps/cpmd/src/C_MT_BLYP b/examples/apps/cpmd/src/C_MT_BLYP new file mode 100644 index 0000000000..d91bdaa418 --- /dev/null +++ b/examples/apps/cpmd/src/C_MT_BLYP @@ -0,0 +1,297 @@ +&ATOM + Z = 6 + ZV = 4 + XC = 1312 .666667 + TYPE = NORMCONSERVING NUMERICAL MT +&END +&INFO +Carbon MT 2s2 2p2 BLYP rc =1.23 1.23 +&END + &POTENTIAL + 141 0.625000000000000000E-01 + 0.305260649999999998E-02 -3.88780690000000018 -14.3702980000000000 + 0.324948269999999996E-02 -3.88126969999999982 -14.3637610000000002 + 0.345905629999999995E-02 -3.87394390000000000 -14.3564349999999994 + 0.368214629999999996E-02 -3.86577430000000000 -14.3482649999999996 + 0.391962429999999969E-02 -3.85669459999999997 -14.3391850000000005 + 0.417241839999999992E-02 -3.84662149999999992 -14.3291120000000003 + 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Configuration : N L Occupation | + | 1 S 1.0000 | + | Full Potential Total Energy -.462611 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 1 S .5000 -.24002 | + | 2 P .5000 -.24002 | + | Number of Mesh Points : 511 | + | Pseudoatom Total Energy -.462591 | + ============================================================ +&END +&POTENTIAL + 511 + .62500000E-02 -.76586836E+01 -.56929400E+01 + .63593750E-02 -.76586835E+01 -.56929400E+01 + .64706641E-02 -.77273033E+01 -.57615599E+01 + .65839007E-02 -.74597305E+01 -.54939872E+01 + .66991189E-02 -.71719574E+01 -.52062142E+01 + .68163535E-02 -.72511033E+01 -.52853602E+01 + .69356397E-02 -.72293530E+01 -.52636100E+01 + .70570134E-02 -.72353554E+01 -.52696125E+01 + .71805111E-02 -.72337303E+01 -.52679875E+01 + .73061701E-02 -.72342077E+01 -.52684651E+01 + .74340281E-02 -.72341110E+01 -.52683685E+01 + .75641236E-02 -.72341759E+01 -.52684336E+01 + .76964957E-02 -.72341998E+01 -.52684576E+01 + .78311844E-02 -.72342380E+01 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.00000000E+00 + .35938053E+02 .00000000E+00 .00000000E+00 + .36566969E+02 .00000000E+00 .00000000E+00 + .37206891E+02 .00000000E+00 .00000000E+00 + .37858012E+02 .00000000E+00 .00000000E+00 + .38520527E+02 .00000000E+00 .00000000E+00 + .39194636E+02 .00000000E+00 .00000000E+00 + .39880542E+02 .00000000E+00 .00000000E+00 + .40578452E+02 .00000000E+00 .00000000E+00 + .41288575E+02 .00000000E+00 .00000000E+00 + .42011125E+02 .00000000E+00 .00000000E+00 + .42746319E+02 .00000000E+00 .00000000E+00 + .43494380E+02 .00000000E+00 .00000000E+00 +&END diff --git a/examples/apps/cpmd/src/ana_c4h6.in b/examples/apps/cpmd/src/ana_c4h6.in new file mode 100644 index 0000000000..38e8b3997a --- /dev/null +++ b/examples/apps/cpmd/src/ana_c4h6.in @@ -0,0 +1,70 @@ +&CPMD + MOLECULAR DYNAMICS + QUENCH BO + LSD + TEMPERATURE IONS + 300. + TEMPCONTROL IONS + 300. 100. + MAXSTEP + 10000 + EMASS + 800 +&END + +&SYSTEM + SYMMETRY + 1 + CELL + 14.0 1.0 1.0 0 0 0 + CUTOFF + 30.0 +&END + +&ATOMS +*C_MT_BLYP KLEINMAN-BYLANDER + LMAX=P + 4 + 1.061765096291 -0.318591752043 0.000000075143 + 1.361427929622 2.561885339464 0.000027327490 + 3.928799929568 2.567804639582 -0.000024767072 + 4.230833474036 -0.323460848065 -0.000005784521 + +*H_MT_BLYP KLEINMAN-BYLANDER + LMAX=S + 6 + 0.191148473122 -1.179704669824 1.729175816702 + 0.191178110878 -1.179608995890 -1.729237312188 + -0.063894036826 4.110501440791 0.000040309641 + 5.351855252085 4.118040702738 -0.000096100647 + 5.101079607505 -1.183580666297 1.729620513575 + 5.101125477328 -1.183619753244 -1.729590363635 + +META DYNAMICS COLLECTIVE VARIABLE +DEFINE VARIABLES +4 +TORSION 1 2 3 4 SCF 1.0 0.5 2.0 KCV 0.1 MCV 10 +DIST 4 1 SCF 1.5 0.5 3.0 KCV 0.1 MCV 20 +DIST 1 2 SCF 1.2 KCV 0.1 MCV 20 +DIST 3 4 SCF 1.2 KCV 0.1 MCV 20 +END DEFINE + +METASTEPNUM +1000 +ANALYSIS +HILLS OF +LAGRANGE TEMPERATURE +0.00 +MINSTEPNUM INTERMETA +50 +METASTORE + 20 1 100000 +END METADYNAMICS + +&END +&DFT + NEWCODE + FUNCTIONAL BLYP + GC-CUTOFF + 1.0E-06 +&END diff --git a/examples/apps/espresso/espresso_check.py b/examples/apps/espresso/espresso_check.py new file mode 100644 index 0000000000..435b11ef2c --- /dev/null +++ b/examples/apps/espresso/espresso_check.py @@ -0,0 +1,67 @@ +import os + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.settings import settings +from reframe.utility.functions import standard_threshold +from reframe.utility.parsers import StatefulParser + + +class EspressoCheck(RunOnlyRegressionTest): + def __init__(self, **kwargs): + super().__init__('quantum_espresso_cpu_check', + os.path.dirname(__file__), **kwargs) + self.descr = 'Quantum Espresso CPU check' + + # Uncomment and adjust for your site + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-intel' ] + + # Uncomment and adjust to load the QuantumEspresso module + # self.modules = [ 'QuantumESPRESSO' ] + + # Reset sources dir relative to the SCS apps prefix + self.executable = 'pw.x' + self.executable_opts = '-in ausurf.in'.split() + self.sanity_patterns = { + '-' : { 'convergence has been achieved' : [] } + } + + self.reference = { + # Uncomment and adjust the references for your systems/partitions + # 'sys1' : { + # 'sec' : (144, None, 0.15), + # }, + # 'sys2' : { + # 'sec' : (217.0, None, 0.15), + # }, + '*' : { + 'perf_section' : None, + } + } + + self.parser = StatefulParser(standard_threshold) + self.perf_patterns = { + '-' : { + '(?PWriting output data file)' : [ + ('perf_section', str, self.parser.on) + ], + 'electrons :\s+(?P\S+)s CPU ' : [ + ('sec', float, self.parser.match) + ] + } + } + + # Uncomment and adjust for your site + self.use_multithreading = True + self.num_tasks = 192 + self.num_tasks_per_node = 12 + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + +def _get_checks(**kwargs): + return [ EspressoCheck(**kwargs) ] diff --git a/examples/apps/espresso/src/Au.pbe-nd-van.UPF b/examples/apps/espresso/src/Au.pbe-nd-van.UPF new file mode 100644 index 0000000000..441bb8b2e4 --- /dev/null +++ b/examples/apps/espresso/src/Au.pbe-nd-van.UPF @@ -0,0 +1,4193 @@ + +Generated using Vanderbilt code, version 7 3 4 +Author: Paolo Giannozzi, using CAMPOS data Generation date: 27 10 2003 +rinner=1.1, rpcor=1.2 + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 2.37234902795E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +5D 5 2 9.50 10.00000000000 1.90000000000 -0.66202667810 +6S 6 0 1.00 10.00000000000 2.26000000000 -0.51731615728 +6P 6 1 0.50 10.00000000000 2.37234902795 -0.11072204147 + + + + + 0 Version Number + Au Element + US Ultrasoft pseudopotential + T Nonlinear Core Correction + SLA PW PBE PBE PBE Exchange-Correlation functional + 11.00000000000 Z valence + -101.55907222778 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 2 Max angular momentum component + 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1.01602599176E-09 + 1.06856058399E-09 1.12381842788E-09 1.18197545723E-09 1.24311833460E-09 + 1.30743987239E-09 1.37507431622E-09 1.44622676312E-09 1.52107260459E-09 + 1.59978170417E-09 1.68257240504E-09 1.76964833136E-09 1.86123406435E-09 + 1.95755055465E-09 2.05887364752E-09 2.16541284052E-09 2.27748988355E-09 + 2.39536288479E-09 2.51932176600E-09 2.64969573758E-09 2.78682263848E-09 + 2.93104908236E-09 3.08269816175E-09 3.24223435189E-09 3.40999154708E-09 + 3.58644235187E-09 3.77200429150E-09 3.96713257823E-09 4.17238690459E-09 + 4.38822286406E-09 4.61523483325E-09 4.85395204854E-09 5.10502111322E-09 + 5.36903708264E-09 5.64672756694E-09 5.93871140655E-09 6.24582811692E-09 + 6.56875564138E-09 6.90841032861E-09 7.26551491884E-09 7.64119038269E-09 + 8.03609243183E-09 8.45153085362E-09 8.88829366777E-09 9.34766305333E-09 + 9.83072198558E-09 1.03387091002E-08 1.08728623168E-08 1.14346310789E-08 + 1.20253644483E-08 1.26465054272E-08 1.32997697041E-08 1.39866558542E-08 + 1.47090094640E-08 1.54685910330E-08 1.62672969442E-08 1.71072373176E-08 + 1.79904679949E-08 1.89191678278E-08 1.98958064069E-08 2.09227259123E-08 + 2.20025886698E-08 2.31381257376E-08 2.43320966817E-08 2.55876129858E-08 + 2.69079090605E-08 2.82960141067E-08 2.97558599171E-08 3.12907147028E-08 + 3.29047033310E-08 3.46018029806E-08 3.63863115868E-08 3.82626435839E-08 + 4.02356697699E-08 4.23102368778E-08 4.44916486180E-08 4.67852787637E-08 + 4.91971195155E-08 5.17329249859E-08 5.43994193312E-08 5.72030409920E-08 + 6.01510489106E-08 6.32506264293E-08 6.65098888744E-08 6.99366689470E-08 + 7.35399563072E-08 7.73284825852E-08 8.13119476977E-08 8.55004721322E-08 + 8.99042783387E-08 9.45347282446E-08 9.94033996756E-08 1.04522304387E-07 + 1.09904667370E-07 1.15563774251E-07 1.21513916995E-07 1.27769998856E-07 + 1.34347866339E-07 1.41263886720E-07 1.48535558720E-07 1.56181154490E-07 + 1.64219662744E-07 1.72671643898E-07 1.81557915529E-07 1.90901172192E-07 + 2.00724655387E-07 2.11053030208E-07 2.21912363926E-07 2.33329770828E-07 + 2.45334013896E-07 2.57955169963E-07 2.71225039250E-07 2.85176702294E-07 + 2.99845526611E-07 3.15267779058E-07 3.31482855517E-07 3.48530826710E-07 + 3.66454898411E-07 3.85299820447E-07 4.05112868433E-07 4.25943852122E-07 + 4.47845148917E-07 4.70871214915E-07 4.95080595265E-07 5.20533022976E-07 + 5.47293284202E-07 5.75427774008E-07 6.05007764947E-07 6.36106447057E-07 + 6.68803032106E-07 7.03178239617E-07 7.39319394800E-07 7.77316200955E-07 + 8.17264480117E-07 8.59264226319E-07 9.03420740292E-07 9.49844593831E-07 + 9.98652335562E-07 1.04996609451E-06 1.10391486428E-06 1.16063325474E-06 + 1.22026393076E-06 1.28295621092E-06 1.34886701896E-06 1.41816177244E-06 + 1.49101384081E-06 1.56760584264E-06 1.64812995898E-06 1.73278763492E-06 + 1.82179113958E-06 1.91536267609E-06 2.01373851212E-06 2.11716274989E-06 + 2.22589658742E-06 2.34021048041E-06 2.46039215644E-06 2.58674217803E-06 + 2.71957695205E-06 2.85922870470E-06 3.00604822889E-06 3.16040195987E-06 + 3.32267750326E-06 3.49328051428E-06 3.67263850452E-06 3.86120021056E-06 + 4.05943816204E-06 4.26784822094E-06 4.48695276684E-06 4.71729958301E-06 + 4.95946586746E-06 5.21405768587E-06 5.48171211417E-06 5.76309893820E-06 + 6.05892373359E-06 6.36992489748E-06 6.69688250132E-06 7.04061369576E-06 + 7.40197955399E-06 7.78188346644E-06 8.18127732922E-06 8.60115910254E-06 + 9.04258039556E-06 9.50664530644E-06 9.99451515397E-06 1.05074098776E-05 + 1.10466137859E-05 1.16134743935E-05 1.22094103782E-05 1.28359132032E-05 + 1.34945487359E-05 1.41869643311E-05 1.49148931910E-05 1.56801541814E-05 + 1.64846621938E-05 1.73304288607E-05 1.82195691692E-05 1.91543055084E-05 + 2.01369766413E-05 2.11700391441E-05 2.22560736703E-05 2.33977989910E-05 + 2.45980659633E-05 2.58598768637E-05 2.71863850630E-05 2.85809060425E-05 + 3.00469246363E-05 3.15881070165E-05 3.32083005285E-05 3.49115580475E-05 + 3.67021320788E-05 3.85844993863E-05 4.05633600500E-05 4.26436598407E-05 + 4.48305939994E-05 4.71296258695E-05 4.95464974590E-05 5.20872451325E-05 + 5.47582129592E-05 5.75660720785E-05 6.05178317382E-05 6.36208635989E-05 + 6.68829112758E-05 7.03121205944E-05 7.39170501434E-05 7.77066959927E-05 + 8.16905163482E-05 8.58784520219E-05 9.02809516352E-05 9.49089995003E-05 + 9.97741398764E-05 1.04888507061E-04 1.10264857903E-04 1.15916596396E-04 + 1.21857818500E-04 1.28103333564E-04 1.34668708881E-04 1.41570311958E-04 + 1.48825339750E-04 1.56451869271E-04 1.64468903328E-04 1.72896412115E-04 + 1.81755382738E-04 1.91067880673E-04 2.00857088528E-04 2.11147377338E-04 + 2.21964361106E-04 2.33334953990E-04 2.45287451515E-04 2.57851585706E-04 + 2.71058601418E-04 2.84941343255E-04 2.99534325343E-04 3.14873814343E-04 + 3.30997935721E-04 3.47946740906E-04 3.65762334489E-04 3.84488953119E-04 + 4.04173085442E-04 4.24863590491E-04 4.46611801933E-04 4.69471672786E-04 + 4.93499883250E-04 5.18756012320E-04 5.45302642772E-04 5.73205552786E-04 + 6.02533841887E-04 6.33360133556E-04 6.65760706318E-04 6.99815743186E-04 + 7.35609446449E-04 7.73230319495E-04 8.12771327242E-04 8.54330133577E-04 + 8.98009366186E-04 9.43916812162E-04 9.92165725287E-04 1.04287507239E-03 + 1.09616982282E-03 1.15218125183E-03 1.21104726176E-03 1.27291268732E-03 + 1.33792967739E-03 1.40625802206E-03 1.47806555872E-03 1.55352855325E-03 + 1.63283213577E-03 1.71617071683E-03 1.80374846389E-03 1.89577978537E-03 + 1.99248980323E-03 2.09411493503E-03 2.20090338529E-03 2.31311579163E-03 + 2.43102576132E-03 2.55492057443E-03 2.68510180432E-03 2.82188602735E-03 + 2.96560557002E-03 3.11660924237E-03 3.27526316502E-03 3.44195158866E-03 + 3.61707778861E-03 3.80106493707E-03 3.99435712914E-03 4.19742031140E-03 + 4.41074339306E-03 4.63483927130E-03 4.87024604804E-03 5.11752815879E-03 + 5.37727766863E-03 5.65011551716E-03 5.93669296507E-03 6.23769288618E-03 + 6.55383140600E-03 6.88585925284E-03 7.23456357036E-03 7.60076941650E-03 + 7.98534161777E-03 8.38918655734E-03 8.81325404373E-03 9.25853934008E-03 + 9.72608512659E-03 1.02169837406E-02 1.07323792752E-02 1.12734699997E-02 + 1.18415106231E-02 1.24378149134E-02 1.30637581204E-02 1.37207797830E-02 + 1.44103863807E-02 1.51341542657E-02 1.58937325836E-02 1.66908463290E-02 + 1.75272995721E-02 1.84049785762E-02 1.93258553505E-02 2.02919909314E-02 + 2.13055390931E-02 2.23687499204E-02 2.34839736151E-02 2.46536643667E-02 + 2.58803842823E-02 2.71668074468E-02 2.85157240947E-02 2.99300447378E-02 + 3.14128045865E-02 3.29671677929E-02 3.45964319574E-02 3.63040325725E-02 + 3.80935475185E-02 3.99687017035E-02 4.19333714603E-02 4.39915893106E-02 + 4.61475482937E-02 4.84056066721E-02 5.07702921999E-02 5.32463066159E-02 + 5.58385297717E-02 5.85520238451E-02 6.13920371968E-02 6.43640080679E-02 + 6.74735681271E-02 7.07265455551E-02 7.41289679000E-02 7.76870644851E-02 + 8.14072684399E-02 8.52962180003E-02 8.93607576503E-02 9.36079379590E-02 + 9.80450154589E-02 1.02679450965E-01 1.07518907597E-01 1.12571247228E-01 + 1.17844526422E-01 1.23346990471E-01 1.29087066778E-01 1.35073356116E-01 + 1.41314622708E-01 1.47819782410E-01 1.54597888874E-01 1.61658117741E-01 + 1.69009748544E-01 1.76662144207E-01 1.84624727774E-01 1.92906956463E-01 + 2.01518292554E-01 2.10468171192E-01 2.19765964324E-01 2.29420941427E-01 + 2.39442225777E-01 2.49838746811E-01 2.60619187888E-01 2.71791929403E-01 + 2.83364986774E-01 2.95345943221E-01 3.07741877385E-01 3.20559284307E-01 + 3.33803991647E-01 3.47481068317E-01 3.61594727752E-01 3.76148223708E-01 + 3.91143739755E-01 4.06582271068E-01 4.22463499855E-01 4.38785662713E-01 + 4.55545411117E-01 4.72737664355E-01 4.90355455211E-01 5.08389768359E-01 + 5.26829371612E-01 5.45660640534E-01 5.64867376384E-01 5.84430617705E-01 + 6.04328446838E-01 6.24535790672E-01 6.45024217526E-01 6.65761730175E-01 + 6.86712556391E-01 7.07836937377E-01 7.29090916367E-01 7.50426127229E-01 + 7.71789585412E-01 7.93123482535E-01 8.14364985646E-01 8.35446043420E-01 + 8.56293200733E-01 8.76827422910E-01 8.96963932648E-01 9.16612059664E-01 + 9.35675106720E-01 9.54050232081E-01 9.71628351605E-01 9.88294060714E-01 + 1.00392557920E+00 1.01839471912E+00 1.03156687785E+00 1.04330105840E+00 + 1.05344991640E+00 1.06185983821E+00 1.06837104978E+00 1.07281776014E+00 + 1.07502834249E+00 1.07482555744E+00 1.07202682476E+00 1.06644455214E+00 + 1.05788653296E+00 1.04615642809E+00 1.03105435324E+00 1.01237759797E+00 + 9.89921512307E-01 9.63480604678E-01 9.32849906674E-01 8.97826675452E-01 + 8.58212515633E-01 8.13816026115E-01 7.64456090565E-01 7.09965956194E-01 + 6.50198264227E-01 5.85031218999E-01 5.14376101745E-01 4.38186350865E-01 + 3.56468440857E-01 2.69294787796E-01 1.76818890712E-01 7.92928748823E-02 + -2.29124761046E-02 -1.29285234004E-01 -2.39147604236E-01 -3.51629449010E-01 + -4.65640894001E-01 -5.79845339678E-01 -6.92634826202E-01 -8.02110501491E-01 + -9.06071932664E-01 -1.00202020080E+00 -1.08718109878E+00 -1.15855629170E+00 + -1.21301185375E+00 -1.24741499146E+00 -1.25883059660E+00 -1.24478897916E+00 + -1.20363372189E+00 -1.13495263466E+00 -1.04008303959E+00 -9.22661813142E-01 + -7.89155989046E-01 -6.49254374468E-01 -5.15914807670E-01 -4.04731548461E-01 + -3.32093037929E-01 -3.11320597803E-01 -3.45521656508E-01 -4.15736362134E-01 + -4.57910820208E-01 -3.63781798636E-01 -2.21104569736E-01 -1.05923769886E-01 + -1.59173059032E-02 4.78610703996E-02 8.63271190792E-02 1.01805864258E-01 + 9.82740106003E-02 8.10257560670E-02 5.65058323690E-02 3.14500728350E-02 + 1.19961451096E-02 1.82279426568E-03 -8.19107576262E-05 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 4 Number of nonzero Dij + 1 1 3.01028983003E+00 + 2 2 -1.14276584899E+01 + 2 3 -4.03693743536E+00 + 3 3 4.09987461511E-01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.10000000000E+00 + 2 1.10000000000E+00 + 3 1.10000000000E+00 + 4 1.10000000000E+00 + 5 1.10000000000E+00 + + 1 1 1 i j (l(j)) + 0.00000000000E+00 Q_int + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 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b/examples/apps/espresso/src/ausurf.in @@ -0,0 +1,145 @@ +&CONTROL + title = ' DEISA pw benchmark ', + calculation = 'scf', + restart_mode = 'from_scratch', + tprnfor = .TRUE., + prefix = 'ausurf', + pseudo_dir = './', + outdir = './out/' +/ + +&SYSTEM + ibrav = 8, + celldm(1) = 38.7583, + celldm(2) = 0.494393, + celldm(3) = 1.569966, + nat = 112, + ntyp = 1, + nbnd = 800, + ecutwfc = 25.0 + occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 +/ + +&ELECTRONS + diagonalization='david' + mixing_beta = 0.7 +/ + +ATOMIC_SPECIES + AU 196.96 Au.pbe-nd-van.UPF + +K_POINTS (gamma) + +ATOMIC_POSITIONS (angstrom) +AU 29.285000 40.578999 7.173000 +AU 29.285000 35.511002 7.173000 +AU 32.214001 40.578999 7.173000 +AU 32.214001 35.511002 7.173000 +AU 35.141998 40.578999 7.173000 +AU 35.141998 35.511002 7.173000 +AU 38.070999 40.578999 7.173000 +AU 38.070999 35.511002 7.173000 +AU 40.999001 40.578999 7.173000 +AU 40.999001 35.511002 7.173000 +AU 43.928001 40.578999 7.173000 +AU 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+AU 36.605999 43.115002 0.000000 +AU 36.605999 38.047001 0.000000 +AU 39.535000 43.115002 0.000000 +AU 39.535000 38.047001 0.000000 +AU 42.464001 43.115002 0.000000 +AU 42.464001 38.047001 0.000000 +AU 45.391998 43.115002 0.000000 +AU 45.391998 38.047001 0.000000 +AU 48.320999 43.115002 0.000000 +AU 48.320999 38.047001 0.000000 diff --git a/examples/apps/vasp/src/cpu/9060-vasp_mc-brisi.sbatch b/examples/apps/vasp/src/cpu/9060-vasp_mc-brisi.sbatch new file mode 100644 index 0000000000..0d5226745a --- /dev/null +++ b/examples/apps/vasp/src/cpu/9060-vasp_mc-brisi.sbatch @@ -0,0 +1,132 @@ +#!/bin/bash -l +# +#======================================== +# DESCRIPTION (APPLICATION SPECIFIC) +#======================================== +# The script runs the CeO2 test of Peter Larsson's VASP test suite +# It can be launched by the following scripts: +# - run_regression.sh +# - 9000-scientific_applications_launcher.sh +# - only if $USER has write permissions in $SLURM_SUBMIT_DIR: "sbatch $TESTID-$TESTNAME-$machine.sbatch" +# The test will run on the $SCRATCH of the $USER that runs this script +# The output and log file will be saved ... +# +# Input files: +# INCAR +# KPOINTS +# POSCAR +# POTCAR +# +# Output files: +# $outdir/$TESTID-$TESTNAME-$SLURM_JOB_ID.out +# +# Log and reference file for perfomance: +# $logdir/$TESTID-$TESTNAME.log +# $TESTNAME.ref +#======================================== +# SLURM VARIABLES (APPLICATION SPECIFIC) +#======================================== +#SBATCH --job-name=9060-vasp_mc +#SBATCH --time=00:10:00 +#SBATCH --nodes=16 +#SBATCH --ntasks-per-core=1 +#SBATCH --ntasks-per-node=2 +#SBATCH --cpus-per-task=1 +#=================================== +# SETUP (GENERAL) +#=================================== +TESTID="${SLURM_JOB_NAME:0:4}"; +TESTNAME="${SLURM_JOB_NAME:5}"; +echo -e "\n Test $TESTID: $TESTNAME"; +# check if outdir is defined +if [ -z $logdir ]; then + logdir=$SLURM_SUBMIT_DIR; +fi +# check if outdir is defined +if [ -z $outdir ]; then + outdir=$SLURM_SUBMIT_DIR; +fi +# check if scrdir is defined +if [ -z $scrdir ]; then + cdate=$(date "+%d-%m-%Y_%H-%M-%S"); + scrdir=$SCRATCH/$cdate/$TESTID; + mkdir -p $scrdir; +fi +# check if machine is defined +if [ -z $machine ]; then + machine=$(echo $HOSTNAME | sed 's/[0-9]*//g'); +fi +# output file +out="OUTCAR"; +# logfile with history of performance +log="$logdir/$TESTID-$TESTNAME.log"; +# check if logfile exists and if it is group readable and writeable +if [ ! -f "$log" ]; then + echo "# wall-time, performance (day/ns) and % performance difference on $SLURM_JOB_NUM_NODES nodes, $SLURM_NTASKS_PER_NODE MPI tasks per node" > $log; +# make the newly created $log file group readable and writeable + chmod g+rw $log; +elif [ ! -r "$log" ]; then +# echo an error if $log file is not group readable and exit + echo -e "$machine $cdate $SLURM_JOB_ID \t ERROR: log file $log is not group readable!" >> /dev/stderr; + exit 1; +elif [ ! -w "$log" ]; then +# echo an error if $log file is not group writeable and exit + echo -e "$machine $cdate $SLURM_JOB_ID \t ERROR: log file $log is not group writeable!" >> /dev/stderr; + exit 1; +fi +# reference performance file +reffile="$SLURM_SUBMIT_DIR/$TESTNAME.ref"; +# SLURM variables +SLURM_NTASKS=$[$SLURM_NTASKS_PER_NODE*$SLURM_JOB_NUM_NODES]; +echo -e "\nRunning on $machine (job ID $SLURM_JOB_ID)"; +echo -e "Log file : $log"; +echo -e "Output folder : $outdir"; +echo -e "Running folder: $scrdir"; +echo -e "$SLURM_JOB_NUM_NODES nodes, $SLURM_NTASKS_PER_NODE tasks per node ($SLURM_TASKS_PER_NODE), $SLURM_CPUS_PER_TASK cpus per task, $SLURM_NTASKS total tasks\n"; +#======================================== +# RUN AND CHECK (APPLICATION SPECIFIC) +#======================================== +# copy files to $scrdir and change directory +cp INCAR KPOINTS POSCAR POTCAR $scrdir; +cd $scrdir +# OpenMP threads +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK; +# set stack size unlimited +ulimit -s unlimited; +# load modules and run simulation +module load slurm; +module load VASP; +EXE="vasp_std"; +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK $EXE; +#======================================== +# check output file +check=$(grep "aborting loop because EDIFF is reached" "$out" | awk '{print $7}'); +if [[ "$check" != "reached" ]]; then + echo -e "$machine $timestamp $SLURM_JOB_ID \t Job output NOT OK: test FAILED!" >> "$log"; + exit 1; +fi +#======================================== +# summary of results: new time (s) +new=$(grep "Total CPU time used" "$out" | awk '{print $6}'); +# reference time (s), performance difference (%) +if [ -f "$reffile" ]; then + ref=$(grep -v '#' $reffile | grep $machine | tail -1 | sed 's/Time\=//' | awk '{printf"%.3lf\n", $(NF-1)}'); + if [ -n "$ref" ]; then + delta=$(printf '%.3lf\n' $(echo "(1-$new/$ref)*100" | bc -l)); + else + delta=0; + fi +else + delta=0; +fi +# print results on log file +echo -e "$machine $cdate $SLURM_JOB_ID \t Time=$new Difference=$delta%" >> "$log"; +#======================================== +# COPY OUTPUT (GENERAL) +#======================================== +# copy output and log files to outdir +store="$SLURM_JOB_NAME-$SLURM_JOB_ID.out"; +chmod g+rw $out; +cp -p $out $outdir/$store; +exit 0; +#======================================== diff --git a/examples/apps/vasp/src/cpu/INCAR b/examples/apps/vasp/src/cpu/INCAR new file mode 100644 index 0000000000..2b47742b57 --- /dev/null +++ b/examples/apps/vasp/src/cpu/INCAR @@ -0,0 +1,18 @@ +System=CeO2 : fcc +ISTART=0 +ICHARG=2 +PREC=Normal +ENCUT=400.00 +EDIFF=0.1E-04 +LREAL=Auto +LCHARG=F +LWAVE=F +NCORE=1 +LDAU=.TRUE. #Switch on the L(S)DA+U +LDAUTYPE=2 #Dudarev's approach +LDAUL=3 -1 #Ce and O LDAUL, LDAUU and LDAUJ must be specified for all atomic species +LDAUU=5.5 0 #Ce and O +LDAUJ=0 0 #Ce and O +LMAXMIX=6 +ISMEAR=0 +SIGMA=0.1 diff --git a/examples/apps/vasp/src/cpu/KPOINTS b/examples/apps/vasp/src/cpu/KPOINTS new file mode 100644 index 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diff --git a/examples/apps/vasp/src/cpu/POTCAR b/examples/apps/vasp/src/cpu/POTCAR new file mode 100644 index 0000000000..467ac7f3f8 --- /dev/null +++ b/examples/apps/vasp/src/cpu/POTCAR @@ -0,0 +1,5500 @@ + PAW_PBE Ce 23Dec2003 + 12.0000000000000 + parameters from PSCTR are: + VRHFIN =Ce : [core= Kr 4d10] + LEXCH = PE + EATOM = 1063.0861 eV, 78.1346 Ry + + TITEL = PAW_PBE Ce 23Dec2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.800 partial core radius + POMASS = 140.115; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 273.042; ENMIN = 204.781 eV + RCLOC = 1.810 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 580.196 + DEXC = 0.000 + RMAX = 2.749 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.810 radius for radial grids + RDEPT = 2.162 core radius for aug-charge + + Atomic configuration + 14 entries + n l j E occ. + 1 0 0.50 -40258.9816 2.0000 + 2 0 0.50 -6445.4884 2.0000 + 2 1 1.50 -5771.7470 6.0000 + 3 0 0.50 -1387.9739 2.0000 + 3 1 1.50 -1173.8158 6.0000 + 3 2 2.50 -869.9108 10.0000 + 4 0 0.50 -280.8706 2.0000 + 4 1 1.50 -210.9815 6.0000 + 4 2 2.50 -110.4558 10.0000 + 5 0 0.50 -40.5819 2.0000 + 6 0 0.50 -3.7444 2.0000 + 5 1 1.50 -23.2188 6.0000 + 5 2 2.50 -3.0598 1.0000 + 4 3 2.50 -5.3970 1.0000 + Description + l E TYP RCUT TYP RCUT + 0 -40.5819164 23 1.500 + 0 -3.7443793 23 2.300 + 1 -23.2188445 23 2.000 + 1 40.8174780 23 2.300 + 2 -3.0597556 23 2.500 + 2 13.6058260 23 2.500 + 3 -5.3970469 23 2.700 + 3 -5.8505052 23 2.700 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 227. 219. 215. 207. 202. 194. 185. 181. + 172. 163. 159. 151. 142. 134. 126. 118. + 111. 104. 96.6 86.7 80.5 74.6 66.4 61.3 + 56.5 49.9 43.9 40.2 35.2 30.7 26.7 23.2 + 20.1 17.3 14.9 12.8 10.4 8.89 7.15 6.06 + 4.82 3.81 2.99 2.33 1.79 1.37 1.03 0.713 + 0.525 0.355 0.238 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= 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 163. 160. 159. 156. 154. 151. 148. 146. + 142. 139. 137. 134. 130. 126. 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0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/examples/apps/vasp/src/cpu/vasp_mc.ref b/examples/apps/vasp/src/cpu/vasp_mc.ref new file mode 100644 index 0000000000..5d2de6ebba --- /dev/null +++ b/examples/apps/vasp/src/cpu/vasp_mc.ref @@ -0,0 +1,2 @@ +# wall-time (s) and % performance difference on 16 nodes, 2 tasks per node +brisi 18-11-2016_00-52-08 773756 Time=117.480 Difference=0% diff --git a/examples/apps/vasp/src/gpu/9062-vasp_gpu-dom.sbatch b/examples/apps/vasp/src/gpu/9062-vasp_gpu-dom.sbatch new file mode 100644 index 0000000000..5699911bca --- /dev/null +++ b/examples/apps/vasp/src/gpu/9062-vasp_gpu-dom.sbatch @@ -0,0 +1,134 @@ +#!/bin/bash -l +# +#======================================== +# DESCRIPTION (APPLICATION SPECIFIC) +#======================================== +# The script runs the CeO2 test of Peter Larsson's VASP test suite +# It can be launched by the following scripts: +# - run_regression.sh +# - 9000-scientific_applications_launcher.sh +# - only if $USER has write permissions in $SLURM_SUBMIT_DIR: "sbatch $TESTID-$TESTNAME-$machine.sbatch" +# The test will run on the $SCRATCH of the $USER that runs this script +# The output and log file will be saved ... +# +# Input files: +# INCAR +# KPOINTS +# POSCAR +# POTCAR +# +# Output files: +# $outdir/$TESTID-$TESTNAME-$SLURM_JOB_ID.out +# +# Log and reference file for perfomance: +# $logdir/$TESTID-$TESTNAME.log +# $TESTNAME.ref +#======================================== +# SLURM VARIABLES (APPLICATION SPECIFIC) +#======================================== +#SBATCH --job-name=9062-vasp_gpu +#SBATCH --time=00:05:00 +#SBATCH --nodes=16 +#SBATCH --ntasks-per-core=1 +#SBATCH --ntasks-per-node=1 +#SBATCH --cpus-per-task=1 +#SBATCH --gres=gpu +#=================================== +# SETUP (GENERAL) +#=================================== +TESTID="${SLURM_JOB_NAME:0:4}"; +TESTNAME="${SLURM_JOB_NAME:5}"; +echo -e "\n Test $TESTID: $TESTNAME"; +# check if outdir is defined +if [ -z $logdir ]; then + logdir=$SLURM_SUBMIT_DIR; +fi +# check if outdir is defined +if [ -z $outdir ]; then + outdir=$SLURM_SUBMIT_DIR; +fi +# check if scrdir is defined +if [ -z $scrdir ]; then + cdate=$(date "+%d-%m-%Y_%H-%M-%S"); + scrdir=$SCRATCH/$cdate/$TESTID; + mkdir -p $scrdir; +fi +# check if machine is defined +if [ -z $machine ]; then + machine=$(echo $HOSTNAME | sed 's/[0-9]*//g'); +fi +# output file +out="OUTCAR"; +# logfile with history of performance +log="$logdir/$TESTID-$TESTNAME.log"; +# check if logfile exists and if it is group readable and writeable +if [ ! -f "$log" ]; then + echo "# wall-time, performance (day/ns) and % performance difference on $SLURM_JOB_NUM_NODES nodes, $SLURM_NTASKS_PER_NODE MPI tasks per node" > $log; +# make the newly created $log file group readable and writeable + chmod g+rw $log; +elif [ ! -r "$log" ]; then +# echo an error if $log file is not group readable and exit + echo -e "$machine $cdate $SLURM_JOB_ID \t ERROR: log file $log is not group readable!" >> /dev/stderr; + exit 1; +elif [ ! -w "$log" ]; then +# echo an error if $log file is not group writeable and exit + echo -e "$machine $cdate $SLURM_JOB_ID \t ERROR: log file $log is not group writeable!" >> /dev/stderr; + exit 1; +fi +# reference performance file +reffile="$SLURM_SUBMIT_DIR/$TESTNAME.ref"; +# SLURM variables +SLURM_NTASKS=$[$SLURM_NTASKS_PER_NODE*$SLURM_JOB_NUM_NODES]; +echo -e "\nRunning on $machine (job ID $SLURM_JOB_ID)"; +echo -e "Log file : $log"; +echo -e "Output folder : $outdir"; +echo -e "Running folder: $scrdir"; +echo -e "$SLURM_JOB_NUM_NODES nodes, $SLURM_NTASKS_PER_NODE tasks per node ($SLURM_TASKS_PER_NODE), $SLURM_CPUS_PER_TASK cpus per task, $SLURM_NTASKS total tasks\n"; +#======================================== +# RUN AND CHECK (APPLICATION SPECIFIC) +#======================================== +# copy files to $scrdir and change directory +cp INCAR KPOINTS POSCAR POTCAR $scrdir; +cd $scrdir +# OpenMP threads +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK; +# set stack size unlimited +ulimit -s unlimited; +# load modules and run simulation +module load slurm; +module use /apps/dom/UES/6.0.UP02/sandbox-lm/easybuild/modules/all; +module load VASP/5.4.1-CrayIntel-2016.11-cuda-8.0; +EXE="vasp_gpu"; +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK $EXE; +#======================================== +# check output file +check=$(grep "aborting loop because EDIFF is reached" "$out" | awk '{print $7}'); +if [[ "$check" != "reached" ]]; then + echo -e "$machine $timestamp $SLURM_JOB_ID \t Job output NOT OK: test FAILED!" >> "$log"; + exit 1; +fi +#======================================== +# summary of results: new time (s) +new=$(grep "Total CPU time used" "$out" | awk '{print $6}'); +# reference time (s), performance difference (%) +if [ -f "$reffile" ]; then + ref=$(grep -v '#' $reffile | grep $machine | tail -1 | sed 's/Time\=//' | awk '{printf"%.3lf\n", $(NF-1)}'); + if [ -n "$ref" ]; then + delta=$(printf '%.3lf\n' $(echo "(1-$new/$ref)*100" | bc -l)); + else + delta=0; + fi +else + delta=0; +fi +# print results on log file +echo -e "$machine $cdate $SLURM_JOB_ID \t Time=$new Difference=$delta%" >> "$log"; +#======================================== +# COPY OUTPUT (GENERAL) +#======================================== +# copy output and log files to outdir +store="$SLURM_JOB_NAME-$SLURM_JOB_ID.out"; +chmod g+rw $out; +cp -p $out $outdir/$store; +exit 0; +#======================================== diff --git a/examples/apps/vasp/src/gpu/INCAR b/examples/apps/vasp/src/gpu/INCAR new file mode 100644 index 0000000000..2b47742b57 --- /dev/null +++ b/examples/apps/vasp/src/gpu/INCAR @@ -0,0 +1,18 @@ +System=CeO2 : fcc +ISTART=0 +ICHARG=2 +PREC=Normal +ENCUT=400.00 +EDIFF=0.1E-04 +LREAL=Auto +LCHARG=F +LWAVE=F +NCORE=1 +LDAU=.TRUE. #Switch on the L(S)DA+U +LDAUTYPE=2 #Dudarev's approach +LDAUL=3 -1 #Ce and O LDAUL, LDAUU and LDAUJ must be specified for all atomic species +LDAUU=5.5 0 #Ce and O +LDAUJ=0 0 #Ce and O +LMAXMIX=6 +ISMEAR=0 +SIGMA=0.1 diff --git a/examples/apps/vasp/src/gpu/KPOINTS b/examples/apps/vasp/src/gpu/KPOINTS new file mode 100644 index 0000000000..f85b6ab9a4 --- /dev/null +++ b/examples/apps/vasp/src/gpu/KPOINTS @@ -0,0 +1,7 @@ +K-Points + 0 +Monkhorst Pack + 1 1 1 + 0 0 0 + + diff --git a/examples/apps/vasp/src/gpu/POSCAR b/examples/apps/vasp/src/gpu/POSCAR new file mode 100644 index 0000000000..6aa697d92e --- /dev/null +++ b/examples/apps/vasp/src/gpu/POSCAR @@ -0,0 +1,117 @@ +Ce O : CeO2 fcc (110)-Surf.: 2x3-cell + 5.401 + 2.121320344 0.000000000 0.000000 + 0.000000000 2.000000000 0.000000 + 0.000000000 0.000000000 4.017767 + 36 72 +Cart + 0.00000000 0.00000000 0.00000000 T T T + 0.00000000 1.00000000 0.00000000 T T T + 0.70710677 0.00000000 0.00000000 T T T + 0.70710677 1.00000000 0.00000000 T T T + 1.41421354 0.00000000 0.00000000 T T T + 1.41421354 1.00000000 0.00000000 T T T + 0.35355338 -0.50000000 0.35355338 T T T + 0.35355338 0.50000000 0.35355338 T T T + 1.06066012 -0.50000000 0.35355338 T T T + 1.06066012 0.50000000 0.35355338 T T T + 1.76776695 -0.50000000 0.35355338 T T T + 1.76776695 0.50000000 0.35355338 T T T + 0.00000000 0.00000000 0.70710677 T T T + 0.00000000 1.00000000 0.70710677 T T T + 0.70710677 0.00000000 0.70710677 T T T + 0.70710677 1.00000000 0.70710677 T T T + 1.41421354 0.00000000 0.70710677 T T T + 1.41421354 1.00000000 0.70710677 T T T + 0.35355338 -0.50000000 1.06066012 T T T + 0.35355338 0.50000000 1.06066012 T T T + 1.06066012 -0.50000000 1.06066012 T T T + 1.06066012 0.50000000 1.06066012 T T T + 1.76776695 -0.50000000 1.06066012 T T T + 1.76776695 0.50000000 1.06066012 T T T + 0.00000000 0.00000000 1.41421354 T T T + 0.00000000 1.00000000 1.41421354 T T T + 0.70710677 0.00000000 1.41421354 T T T + 0.70710677 1.00000000 1.41421354 T T T + 1.41421354 0.00000000 1.41421354 T T T + 1.41421354 1.00000000 1.41421354 T T T + 0.35355335 -0.50000000 1.76776695 T T T + 0.35355335 0.50000000 1.76776695 T T T + 1.06066012 -0.50000000 1.76776695 T T T + 1.06066012 0.50000000 1.76776695 T T T + 1.76776695 -0.50000000 1.76776695 T T T + 1.76776695 0.50000000 1.76776695 T T T + -0.35355338 -0.25000000 0.00000000 T T T + -0.35355338 0.75000000 0.00000000 T T T + 0.35355338 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-0.25000000 0.70710677 T T T + 0.35355341 0.75000000 0.70710677 T T T + 1.06066012 -0.25000000 0.70710677 T T T + 1.06066012 0.75000000 0.70710677 T T T + -0.35355335 0.25000000 0.70710677 T T T + -0.35355335 1.25000000 0.70710677 T T T + 0.35355341 0.25000000 0.70710677 T T T + 0.35355341 1.25000000 0.70710677 T T T + 1.06066012 0.25000000 0.70710677 T T T + 1.06066012 1.25000000 0.70710677 T T T + 0.00000000 -0.75000000 1.06066012 T T T + 0.00000000 0.25000000 1.06066012 T T T + 0.70710677 -0.75000000 1.06066012 T T T + 0.70710677 0.25000000 1.06066012 T T T + 1.41421354 -0.75000000 1.06066012 T T T + 1.41421354 0.25000000 1.06066012 T T T + 0.00000000 -0.25000000 1.06066012 T T T + 0.00000000 0.75000000 1.06066012 T T T + 0.70710677 -0.25000000 1.06066012 T T T + 0.70710677 0.75000000 1.06066012 T T T + 1.41421354 -0.25000000 1.06066012 T T T + 1.41421354 0.75000000 1.06066012 T T T + -0.35355341 -0.25000000 1.41421354 T T T + -0.35355341 0.75000000 1.41421354 T T T + 0.35355335 -0.25000000 1.41421354 T T T + 0.35355335 0.75000000 1.41421354 T T T + 1.06066012 -0.25000000 1.41421354 T T T + 1.06066012 0.75000000 1.41421354 T T T + -0.35355341 0.25000000 1.41421354 T T T + -0.35355341 1.25000000 1.41421354 T T T + 0.35355335 0.25000000 1.41421354 T T T + 0.35355335 1.25000000 1.41421354 T T T + 1.06066012 0.25000000 1.41421354 T T T + 1.06066012 1.25000000 1.41421354 T T T + 0.00000000 -0.75000000 1.76776695 T T T + 0.00000000 0.25000000 1.76776695 T T T + 0.70710677 -0.75000000 1.76776695 T T T + 0.70710677 0.25000000 1.76776695 T T T + 1.41421354 -0.75000000 1.76776695 T T T + 1.41421354 0.25000000 1.76776695 T T T + 0.00000000 -0.25000000 1.76776695 T T T + 0.00000000 0.75000000 1.76776695 T T T + 0.70710677 -0.25000000 1.76776695 T T T + 0.70710677 0.75000000 1.76776695 T T T + 1.41421354 -0.25000000 1.76776695 T T T + 1.41421354 0.75000000 1.76776695 T T T + + diff --git a/examples/apps/vasp/src/gpu/POTCAR b/examples/apps/vasp/src/gpu/POTCAR new file mode 100644 index 0000000000..467ac7f3f8 --- /dev/null +++ b/examples/apps/vasp/src/gpu/POTCAR @@ -0,0 +1,5500 @@ + PAW_PBE Ce 23Dec2003 + 12.0000000000000 + parameters from PSCTR are: + VRHFIN =Ce : [core= Kr 4d10] + LEXCH = PE + EATOM = 1063.0861 eV, 78.1346 Ry + + TITEL = PAW_PBE Ce 23Dec2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.800 partial core radius + POMASS = 140.115; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 273.042; ENMIN = 204.781 eV + RCLOC = 1.810 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 580.196 + DEXC = 0.000 + RMAX = 2.749 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.810 radius for radial grids + RDEPT = 2.162 core radius for aug-charge + + Atomic configuration + 14 entries + n l j E occ. + 1 0 0.50 -40258.9816 2.0000 + 2 0 0.50 -6445.4884 2.0000 + 2 1 1.50 -5771.7470 6.0000 + 3 0 0.50 -1387.9739 2.0000 + 3 1 1.50 -1173.8158 6.0000 + 3 2 2.50 -869.9108 10.0000 + 4 0 0.50 -280.8706 2.0000 + 4 1 1.50 -210.9815 6.0000 + 4 2 2.50 -110.4558 10.0000 + 5 0 0.50 -40.5819 2.0000 + 6 0 0.50 -3.7444 2.0000 + 5 1 1.50 -23.2188 6.0000 + 5 2 2.50 -3.0598 1.0000 + 4 3 2.50 -5.3970 1.0000 + Description + l E TYP RCUT TYP RCUT + 0 -40.5819164 23 1.500 + 0 -3.7443793 23 2.300 + 1 -23.2188445 23 2.000 + 1 40.8174780 23 2.300 + 2 -3.0597556 23 2.500 + 2 13.6058260 23 2.500 + 3 -5.3970469 23 2.700 + 3 -5.8505052 23 2.700 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 227. 219. 215. 207. 202. 194. 185. 181. + 172. 163. 159. 151. 142. 134. 126. 118. + 111. 104. 96.6 86.7 80.5 74.6 66.4 61.3 + 56.5 49.9 43.9 40.2 35.2 30.7 26.7 23.2 + 20.1 17.3 14.9 12.8 10.4 8.89 7.15 6.06 + 4.82 3.81 2.99 2.33 1.79 1.37 1.03 0.713 + 0.525 0.355 0.238 0.175 0.123 0.928E-01 0.744E-01 0.680E-01 + 0.655E-01 0.643E-01 0.626E-01 0.593E-01 0.543E-01 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0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE O 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 163. 160. 159. 156. 154. 151. 148. 146. + 142. 139. 137. 134. 130. 126. 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0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/examples/apps/vasp/src/gpu/vasp_gpu.ref b/examples/apps/vasp/src/gpu/vasp_gpu.ref new file mode 100644 index 0000000000..d47acf449b --- /dev/null +++ b/examples/apps/vasp/src/gpu/vasp_gpu.ref @@ -0,0 +1,3 @@ +# wall-time (s) and % performance difference on 16 nodes, 1 tasks per node +daint 18-11-2016_00-49-59 610462 Time=59.144 Difference=0% +dom 18-11-2016_00-49-59 610462 Time=59.144 Difference=0% diff --git a/examples/apps/vasp/vasp_check.py b/examples/apps/vasp/vasp_check.py new file mode 100644 index 0000000000..a54428ca52 --- /dev/null +++ b/examples/apps/vasp/vasp_check.py @@ -0,0 +1,111 @@ +import os + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.settings import settings +from reframe.utility.functions import standard_threshold +from reframe.utility.parsers import StatefulParser + + +class VASPBaseCheck(RunOnlyRegressionTest): + def __init__(self, name, **kwargs): + super().__init__(name, os.path.dirname(__file__), **kwargs) + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-intel' ] + + # Uncomment and adjust to load the VASP module + # self.modules = [ 'VASP' ] + + self.sanity_patterns = { + '-' : { + '1 F=\s+(?P\S+)' : [ + ('result', float, + lambda value, **kwargs: \ + standard_threshold( + value, (-.85026214E+03, -1e-5, 1e-5)) + ) + ], + } + } + + self.keep_files = [ 'OUTCAR' ] + self.parser = StatefulParser(standard_threshold) + self.perf_patterns = { + 'OUTCAR' : { + '(?PGeneral timing and accounting)' : [ + ('perf_section', str, self.parser.on) + ], + 'Total CPU time used \(sec\):\s+(?P\S+)' : [ + ('perf', float, self.parser.match) + ] + } + } + + self.reference = { + # Uncomment and adjust the references for your systems/partitions + # 'cpusys' : { + # 'perf' : (213, None, 0.10) + # }, + # 'gpusys' : { + # 'perf' : (71.0, None, 0.10) + # }, + '*' : { + 'perf_section' : None, + } + } + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + + def setup(self, system, environ, **job_opts): + super().setup(system, environ, **job_opts) + + # Needed from VASP to avoid segfaults + self.job.pre_run = [ 'ulimit -s unlimited' ] + + +class VASPGPUCheck(VASPBaseCheck): + def __init__(self, **kwargs): + super().__init__('vasp_gpu_check', **kwargs) + + # Uncomment and adjust for your gpu systems + # self.valid_systems = [ 'gpusys' ] + + self.descr = 'VASP GPU check' + + # Reset sources dir relative to the SCS apps prefix + self.sourcesdir = os.path.join(self.sourcesdir, 'gpu') + + self.executable = 'vasp_gpu' + self.variables = { 'CRAY_CUDA_MPS': '1' } + + + # Uncomment and adjust for your site + # self.num_tasks = 16 + # self.num_tasks_per_node = 1 + self.num_gpus_per_node = 1 + + +class VASPCPUCheck(VASPBaseCheck): + def __init__(self, **kwargs): + super().__init__('vasp_cpu_check', **kwargs) + + self.descr = 'VASP CPU check' + + # Uncomment and adjust for your gpu systems + # self.valid_systems = [ 'cpusys' ] + + # Reset sources dir relative to the SCS apps prefix + self.sourcesdir = os.path.join(self.sourcesdir, 'cpu') + self.executable = 'vasp_std' + + # Uncomment and adjust for your site + # self.use_multithreading = True + # self.num_tasks = 32 + # self.num_tasks_per_node = 2 + + +def _get_checks(**kwargs): + return [ VASPGPUCheck(**kwargs), VASPCPUCheck(**kwargs) ] diff --git a/examples/compile/haswell_fma_check.py b/examples/compile/haswell_fma_check.py new file mode 100644 index 0000000000..480ad3ca09 --- /dev/null +++ b/examples/compile/haswell_fma_check.py @@ -0,0 +1,38 @@ +import os + +from reframe.core.pipeline import RegressionTest + +class HaswellFmaCheck(RegressionTest): + def __init__(self, **kwargs): + super().__init__('haswell_fma_check', + os.path.dirname(__file__), **kwargs) + self.descr = 'check for avx2 instructions' + + # Uncomment and adjust for the systems/partitions where compilation + # takes place + # self.valid_systems = [ 'compilation_nodes' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-cray', 'PrgEnv-gnu', + # 'PrgEnv-intel', 'PrgEnv-pgi' ] + + self.sourcepath = 'haswell_fma' + self.sanity_patterns = { + 'vectorize_fma_c.s' : { 'vfmadd' : [] }, + 'vectorize_fma_cplusplus.s' : { 'vfmadd' : [] }, + 'vectorize_fma_ftn.s' : { 'vfmadd' : [] } + } + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + def compile(self): + self.current_environ.cflags = '-O3 -S' + self.current_environ.cxxflags = '-O3 -S' + self.current_environ.fflags = '-O3 -S' + super().compile() + + +def _get_checks(**kwargs): + return [ HaswellFmaCheck(**kwargs) ] diff --git a/examples/compile/libsci_acc_symlink.py b/examples/compile/libsci_acc_symlink.py new file mode 100644 index 0000000000..a7f1e569e7 --- /dev/null +++ b/examples/compile/libsci_acc_symlink.py @@ -0,0 +1,39 @@ +import os +import reframe.settings as settings + +from reframe.core.pipeline import RunOnlyRegressionTest + +class LibSciAccSymLinkTest(RunOnlyRegressionTest): + def __init__(self, lib_name, **kwargs): + super().__init__(lib_name.replace('.so', '_symlink_check'), + os.path.dirname(__file__), **kwargs) + + self.descr = 'LibSciAcc symlink check of %s' % lib_name + self.valid_systems = [ 'daint:login', 'dom:login' ] + + # The prgenv is irrelevant for this case, so just chose one that is + # always tested + self.valid_prog_environs = [ 'PrgEnv-cray' ] + + self.executable = 'ls' + self.executable_opts = '-al /opt/cray/pe/lib64/libsci_a*'.split() + self.sanity_patterns = { + '-' : { lib_name : [] } + } + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + +def _get_checks(**kwargs): + + ret = [] + for lib_name in [ 'libsci_acc_gnu_49_nv20.so', + 'libsci_acc_gnu_49_nv35.so', + 'libsci_acc_gnu_49_nv60.so', + 'libsci_acc_cray_nv20_openacc.so', + 'libsci_acc_cray_nv35_openacc.so', + 'libsci_acc_cray_nv60_openacc.so' ]: + ret.append(LibSciAccSymLinkTest(lib_name, **kwargs)) + + return ret diff --git a/examples/compile/src/haswell_fma/Makefile b/examples/compile/src/haswell_fma/Makefile new file mode 100644 index 0000000000..bddaf178c6 --- /dev/null +++ b/examples/compile/src/haswell_fma/Makefile @@ -0,0 +1,13 @@ +all: vectorize_fma_c vectorize_fma_cplusplus vectorize_fma_ftn + +vectorize_fma_c: vectorize_fma_c.c + $(CC) $(CFLAGS) vectorize_fma_c.c + +vectorize_fma_cplusplus: vectorize_fma_cplusplus.cc + $(CXX) $(CXXFLAGS) vectorize_fma_cplusplus.cc + +vectorize_fma_ftn: vectorize_fma_ftn.f90 + $(FC) $(FFLAGS) vectorize_fma_ftn.f90 + +clean: + rm *.s diff --git a/examples/compile/src/haswell_fma/vectorize_fma_c.c b/examples/compile/src/haswell_fma/vectorize_fma_c.c new file mode 100644 index 0000000000..105af9ded4 --- /dev/null +++ b/examples/compile/src/haswell_fma/vectorize_fma_c.c @@ -0,0 +1,23 @@ +#include +#include + +void func1(double *a, double *b, double *c, double *d){ + int i; + for (i=0; i<1000000; i++){ + c[i]=a[i]*b[i]+d[i]; + } +} + +main(){ + double a[1000000], b[1000000], c[1000000], d[1000000], x, y, z; + int i; + scanf("%le %le %le", &x, &y, &z); + for (i=0; i<1000000; i++){ + a[i]=log(x); + b[i]=log(y); + d[i]=log(z); + } + void (*func1_ptr)(double *a, double *b, double *c, double *d) = func1; + func1_ptr(a, b, c, d); + printf("%e\n", b[50000]); +} diff --git a/examples/compile/src/haswell_fma/vectorize_fma_cplusplus.cc b/examples/compile/src/haswell_fma/vectorize_fma_cplusplus.cc new file mode 100644 index 0000000000..105af9ded4 --- /dev/null +++ b/examples/compile/src/haswell_fma/vectorize_fma_cplusplus.cc @@ -0,0 +1,23 @@ +#include +#include + +void func1(double *a, double *b, double *c, double *d){ + int i; + for (i=0; i<1000000; i++){ + c[i]=a[i]*b[i]+d[i]; + } +} + +main(){ + double a[1000000], b[1000000], c[1000000], d[1000000], x, y, z; + int i; + scanf("%le %le %le", &x, &y, &z); + for (i=0; i<1000000; i++){ + a[i]=log(x); + b[i]=log(y); + d[i]=log(z); + } + void (*func1_ptr)(double *a, double *b, double *c, double *d) = func1; + func1_ptr(a, b, c, d); + printf("%e\n", b[50000]); +} diff --git a/examples/compile/src/haswell_fma/vectorize_fma_ftn.f90 b/examples/compile/src/haswell_fma/vectorize_fma_ftn.f90 new file mode 100644 index 0000000000..9bcb3971f9 --- /dev/null +++ b/examples/compile/src/haswell_fma/vectorize_fma_ftn.f90 @@ -0,0 +1,6 @@ +double precision a, b, c, d, x, y, z +DIMENSION A(1000000), B(1000000), C(1000000), D(1000000) +READ*, X, Y, Z +A = LOG(X); B = LOG(Y); D = LOG(Z); C = A * B + D +PRINT*, C(500000) +END diff --git a/examples/compile/src/libsci_resolve.f90 b/examples/compile/src/libsci_resolve.f90 new file mode 100644 index 0000000000..1764fcb1d2 --- /dev/null +++ b/examples/compile/src/libsci_resolve.f90 @@ -0,0 +1,3 @@ +PROGRAM DGEMM_TEST + CALL DGEMM(1,2,3,4,5) +END \ No newline at end of file diff --git a/examples/cuda/cuda_checks.py b/examples/cuda/cuda_checks.py new file mode 100644 index 0000000000..8fb0b174e8 --- /dev/null +++ b/examples/cuda/cuda_checks.py @@ -0,0 +1,96 @@ +import os + +from reframe.core.pipeline import RegressionTest + + +class CudaCheck(RegressionTest): + def __init__(self, name, **kwargs): + super().__init__('cuda_%s_check' % name, + os.path.dirname(__file__), **kwargs) + + # Uncomment and adjust for your site + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-cray', 'PrgEnv-gnu' ] + + # Uncomment and adjust to load CUDA + # self.modules = [ 'cudatoolkit' ] + + self.num_gpus_per_node = 1 + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + + def compile(self): + # Set nvcc flags + self.current_environ.cxxflags = '-ccbin g++ -m64 -lcublas' + super().compile() + + +class MatrixmulCublasCheck(CudaCheck): + def __init__(self, **kwargs): + super().__init__('matrixmulcublas', **kwargs) + self.descr = 'Implements matrix multiplication using CUBLAS' + self.sourcepath = 'matrixmulcublas.cu' + self.sanity_patterns = { + '-' : { + 'Comparing CUBLAS Matrix Multiply with CPU results: PASS' : [] + } + } + + +class BandwidthCheck(CudaCheck): + def __init__(self, **kwargs): + super().__init__('bandwidth', **kwargs) + self.descr = 'CUDA bandwidthTest compile and run' + self.sourcepath = 'bandwidthTest.cu' + self.sanity_patterns = { + '-' : { 'Result = PASS' : [] } + } + + +class DeviceQueryCheck(CudaCheck): + def __init__(self, **kwargs): + super().__init__('devicequery', **kwargs) + self.descr = 'Queries the properties of the CUDA devices' + self.sourcepath = 'devicequery.cu' + self.sanity_patterns = { + '-' : { 'Result = PASS' : [] } + } + + +class ConcurrentKernelsCheck(CudaCheck): + def __init__(self, **kwargs): + super().__init__('concurrentkernels', **kwargs) + self.descr = 'Use of streams for concurrent execution' + self.sourcepath = 'concurrentkernels.cu' + self.sanity_patterns = { + '-' : { 'Test passed' : [] } + } + + +class SimpleMPICheck(CudaCheck): + def __init__(self, **kwargs): + super().__init__('simplempi', **kwargs) + self.descr = 'Simple example demonstrating how to use MPI with CUDA' + self.sourcepath = 'simplempi/' + self.executable = 'simplempi' + self.num_tasks = 2 + self.num_tasks_per_node = 2 + self.sanity_patterns = { + '-' : { 'Result = PASS' : [] } + } + + # Uncomment for Cray systems + # self.variables = { 'CRAY_CUDA_MPS' : '1' } + + +def _get_checks(**kwargs): + return [ BandwidthCheck(**kwargs), + ConcurrentKernelsCheck(**kwargs), + DeviceQueryCheck(**kwargs), + MatrixmulCublasCheck(**kwargs), + SimpleMPICheck(**kwargs) ] diff --git a/examples/cuda/g2g.py b/examples/cuda/g2g.py new file mode 100644 index 0000000000..1ca8af712f --- /dev/null +++ b/examples/cuda/g2g.py @@ -0,0 +1,72 @@ +import os + +from reframe.core.pipeline import RegressionTest +from reframe.utility.functions import standard_threshold + +class G2GBaseTest(RegressionTest): + def __init__(self, name, **kwargs): + super().__init__('g2g_osu_microbenchmark_p2p_%s' % name, + os.path.dirname(__file__), **kwargs) + + # Uncomment and adjust for your site + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and adjust to load CUDA + # self.modules = [ 'cudatoolkit' ] + + self.num_tasks = 2 + self.num_tasks_per_node = 1 + self.num_gpus_per_node = 1 + + self.executable = 'g2g_osu_bw' + self.descr = 'G2G microbenchmark P2P ' + name.upper() + self.variables = {'MPICH_RDMA_ENABLED_CUDA': '1'} + + # Uncomment and set the valid prog. environments for your site + self.valid_prog_environs = [ 'PrgEnv-cray', 'PrgEnv-gnu', + 'PrgEnv-intel' ] + + self.maintainers = [ 'VH', 'VK' ] + self.tags = { 'production' } + + self.sanity_patterns = { + '-': {'^4194304': []} + } + + self.reference = { + # Uncomment and adjust the references for your systems/partitions + # 'sys1' : { + # 'perf' : (9140.10, -0.1, None) + # }, + # 'sys2': { + # 'perf': (9140.10, -0.1, None) + # }, + } + + self.perf_patterns = { + '-': { + '^4194304\s+(?P\S+)': [ + ('perf', float, standard_threshold) + ] + } + } + + def compile(self): + self.current_environ.cflags += ' -D_ENABLE_CUDA_ -DCUDA_ENABLED ' + super().compile(makefile='Makefile_g2g') + + +class G2GCPUTest(G2GBaseTest): + def __init__(self, **kwargs): + super().__init__('cpu', **kwargs) + + +class G2GCUDATest(G2GBaseTest): + def __init__(self, **kwargs): + super().__init__('gpu', **kwargs) + self.executable_opts = '-d cuda D D'.split() + self.num_gpus_per_node = 1 + + +def _get_checks(**kwargs): + return [ G2GCPUTest(**kwargs), G2GCUDATest(**kwargs) ] diff --git a/examples/prgenv/environ_check.py b/examples/prgenv/environ_check.py new file mode 100644 index 0000000000..7b85a589d3 --- /dev/null +++ b/examples/prgenv/environ_check.py @@ -0,0 +1,67 @@ +import os + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.core.modules import module_present + +class DefaultPrgEnvCheck(RunOnlyRegressionTest): + def __init__(self, **kwargs): + super().__init__('default_prgenv_check', + os.path.dirname(__file__), **kwargs) + + self.descr = 'Ensure PrgEnv-cray is loaded by default' + self.valid_prog_environs = [ 'PrgEnv-cray' ] + + # Uncomment and adjust for your site's login nodes + # self.valid_systems = [ 'sys1:login', 'sys2:login' ] + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + + # We need to override setup, because otherwise environ will be loaded and we + # could not check if PrgEnv-cray is the default environment. This, however, + # requires that we disable completely the logic of the rest of the methods. + def setup(self, system, environ, **job_opts): + self.current_partition = system + pass + + + def run(self): + pass + + + def wait(self): + pass + + + def check_sanity(self): + return module_present('PrgEnv-cray') + + + def cleanup(self, remove_files=False, unload_env=True): + pass + + +class EnvironmentCheck(RunOnlyRegressionTest): + def __init__(self, **kwargs): + super().__init__('environ_load_check', + os.path.dirname(__file__), **kwargs) + self.descr = 'Ensure programming environment is loaded correctly' + + # Uncomment and adjust for your site's login nodes + # self.valid_systems = [ 'sys1:login', 'sys2:login' ] + self.valid_prog_environs = [ 'PrgEnv-cray', 'PrgEnv-gnu', 'PrgEnv-pgi' ] + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + + def check_sanity(self): + return module_present(self.current_environ.name) + + +def _get_checks(**kwargs): + return [ DefaultPrgEnvCheck(**kwargs), + EnvironmentCheck(**kwargs) ] diff --git a/examples/prgenv/openacc_checks.py b/examples/prgenv/openacc_checks.py new file mode 100644 index 0000000000..230ee83aee --- /dev/null +++ b/examples/prgenv/openacc_checks.py @@ -0,0 +1,49 @@ +import os + +from reframe.core.pipeline import RegressionTest +from reframe.utility.functions import standard_threshold + + +class OpenACCFortranCheck(RegressionTest): + def __init__(self, **kwargs): + super().__init__('testing_fortran_openacc', + os.path.dirname(__file__), **kwargs) + + # Uncomment and adjust for your site + # self.valid_systems = [ 'sys1', 'sys2' ] + + # Uncomment and set the valid prog. environments for your site + # self.valid_prog_environs = [ 'PrgEnv-cray', 'PrgEnv-pgi' ] + + self.sourcepath = 'vecAdd_openacc.f90' + self.num_gpus_per_node = 1 + + self.sanity_patterns = { + '-' : { + 'final result:\s+(?P\d+\.?\d*)' : [ + ('result', float, + lambda value, **kwargs: \ + standard_threshold(value, (1., -1e-5, 1e-5))) + ], + } + } + + # Uncomment and adjust to load OpenACC + # self.modules = [ 'craype-accel-nvidia60' ] + + # Uncomment and set the maintainers and/or tags + # self.maintainers = [ 'me' ] + # self.tags = { 'example' } + + + def setup(self, system, environ, **job_opts): + if environ.name == 'PrgEnv-cray': + environ.fflags = '-hacc -hnoomp' + elif environ.name == 'PrgEnv-pgi': + environ.fflags = '-acc -ta=tesla:cuda8.0' + + super().setup(system, environ, **job_opts) + + +def _get_checks(**kwargs): + return [ OpenACCFortranCheck(**kwargs) ] diff --git a/examples/prgenv/src/vecAdd_openacc.f90 b/examples/prgenv/src/vecAdd_openacc.f90 new file mode 100644 index 0000000000..9a2be4152b --- /dev/null +++ b/examples/prgenv/src/vecAdd_openacc.f90 @@ -0,0 +1,46 @@ + program main + + ! Size of vectors + integer :: n = 100000 + + ! Input vectors + real(8),dimension(:),allocatable :: a + real(8),dimension(:),allocatable :: b + ! Output vector + real(8),dimension(:),allocatable :: c + + integer :: i + real(8) :: sum + + ! Allocate memory for each vector + allocate(a(n)) + allocate(b(n)) + allocate(c(n)) + + ! Initialize content of input vectors, vector a[i] = sin(i)^2 vector b[i] = cos(i)^2 + do i=1,n + a(i) = sin(i*1D0)*sin(i*1D0) + b(i) = cos(i*1D0)*cos(i*1D0) + enddo + + ! Sum component wise and save result into vector c + + !$acc kernels copyin(a(1:n),b(1:n)), copyout(c(1:n)) + do i=1,n + c(i) = a(i) + b(i) + enddo + !$acc end kernels + + ! Sum up vector c and print result divided by n, this should equal 1 within error + do i=1,n + sum = sum + c(i) + enddo + sum = sum/n + print *, 'final result: ', sum + + ! Release memory + deallocate(a) + deallocate(b) + deallocate(c) + + end program diff --git a/reframe.py b/reframe.py new file mode 100755 index 0000000000..d7556f0403 --- /dev/null +++ b/reframe.py @@ -0,0 +1,5 @@ +#!/usr/bin/env python3 +import reframe.frontend.cli as cli + +if __name__ == '__main__': + cli.main() diff --git a/reframe/__init__.py b/reframe/__init__.py new file mode 100644 index 0000000000..1a1740c872 --- /dev/null +++ b/reframe/__init__.py @@ -0,0 +1,39 @@ +# +# Sanity checks and modules environment setup +# + +import os +import re +import subprocess +import sys + +required_version = (3, 5, 0) + +# Check python version +if sys.version_info[:3] < required_version: + sys.stderr.write('Unsupported Python version: ' + 'Python >= %d.%d.%d is required\n' % required_version) + sys.exit(1) + + +if 'MODULESHOME' not in os.environ: + sys.stderr.write('MODULESHOME is not set. ' + 'Do you have modules framework installed? Exiting...\n') + sys.exit(1) + + +MODULECMD = 'modulecmd' +MODULECMD_PYTHON = MODULECMD + ' python' +try: + _completed = subprocess.run(args=MODULECMD_PYTHON.split(), + stderr=subprocess.PIPE, + universal_newlines=True) + if re.search('Unknown shell type', _completed.stderr, re.MULTILINE): + sys.stderr.write('Python is not supported by this modules framework.\n') + sys.exit(1) + +except OSError: + # modulecmd was not found + sys.stderr.write("Could not run modulecmd. Tried `%s' and failed.\n" % \ + MODULECMD_PYTHON) + sys.exit(1) diff --git a/reframe/core/__init__.py b/reframe/core/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/reframe/core/environments.py b/reframe/core/environments.py new file mode 100644 index 0000000000..5393a8cd6b --- /dev/null +++ b/reframe/core/environments.py @@ -0,0 +1,281 @@ +import os +import shutil +import subprocess +import reframe.utility.os as os_ext + +from reframe.core.exceptions import ReframeError, CommandError, \ + CompilationError +from reframe.core.fields import * +from reframe.core.modules import * + + +class Environment: + name = NonWhitespaceField('name') + modules = TypedListField('modules', str) + variables = TypedDictField('variables', str, str) + + def __init__(self, name, modules = [], variables = {}, **kwargs): + self.name = name + self.modules = copy.deepcopy(modules) + self.variables = copy.deepcopy(variables) + self.loaded = False + + self._saved_variables = {} + self._conflicted = [] + self._preloaded = set() + + + def add_module(self, name): + """Add module to the list of modules to be loaded.""" + self.modules.append(name) + + + def set_variable(self, name, value): + """Set environment variable to name. + + If variable exists, its value will be + saved internally and restored when Restore() is called.""" + self.variables[name] = value + + + def load(self): + """Load environment.""" + for k, v in self.variables.items(): + if k in os.environ: + self._saved_variables[k] = os.environ[k] + os.environ[k] = v + + # conlicted module list must be filled at the time of load + for m in self.modules: + if module_present(m): + self._preloaded.add(m) + + self._conflicted += module_force_load(m) + + self.loaded = True + + + def unload(self): + """Restore environment to its previous state.""" + if not self.loaded: + return + + for k, v in self.variables.items(): + if k in self._saved_variables: + os.environ[k] = self._saved_variables[k] + elif k in os.environ: + del os.environ[k] + + # Unload modules in reverse order + for m in reversed(self.modules): + if not m in self._preloaded: + module_unload(m) + + # Reload the conflicted packages, previously removed + for m in self._conflicted: + module_load(m) + + self.loaded = False + + + # FIXME: Does not correspond to the actual process in load() + def emit_load_instructions(self, builder): + """Emit shell instructions for loading this environment.""" + for m in self._conflicted: + builder.verbatim('module unload %s' % m) + + for m in self.modules: + builder.verbatim('module load %s' % m) + + for k, v in self.variables.items(): + builder.set_variable(k, v, export=True) + + + # FIXME: Does not correspond to the actual process in unload() + def emit_unload_instructions(self, builder): + """Emit shell instructions for loading this environment.""" + for m in self.modules: + builder.verbatim('module unload %s' % m) + + for m in self._conflicted: + builder.verbatim('module load %s' % m) + + for k, v in self.variables.items(): + builder.unset_variable(k) + + + def __eq__(self, other): + return \ + other != None and \ + self.name == other.name and \ + set(self.modules) == set(other.modules) and \ + self.variables == other.variables + + + def __ne__(self, other): + return not self.__eq__(other) + + + def __repr__(self): + return self.__str__() + + + def __hash__(self): + return self.name.__hash__() + + + def __str__(self): + return \ + 'Name: %s\n' % self.name + \ + 'Modules: %s\n' % str(self.modules) + \ + 'Environment: %s\n' % str(self.variables) + + +def swap_environments(src, dst): + """Switch from src to dst environment.""" + src.unload() + dst.load() + + +class EnvironmentSnapshot(Environment): + def __init__(self, name='env_snapshot'): + self.name = name + self.modules = module_list() + self.variables = dict(os.environ) + self._conflicted = [] + + + def add_module(self, name): + raise RuntimeError('environment snapshot is read-only') + + + def set_variable(self, name, value): + raise RuntimeError('environment snapshot is read-only') + + + def load(self): + os.environ.clear() + os.environ.update(self.variables) + self.loaded = True + + + def unload(self): + raise RuntimeError('cannot unload an environment snapshot') + + +class ProgEnvironment(Environment): + def __init__(self, + name, + modules = [], + variables = {}, + cc = 'cc', + cxx = 'CC', + ftn = 'ftn', + cppflags = '', + cflags = '', + cxxflags = '', + fflags = '', + ldflags = '', + **kwargs): + super().__init__(name, modules, variables) + self.cc = cc + self.cxx = cxx + self.ftn = ftn + self.cppflags = cppflags + self.cflags = cflags + self.cxxflags = cxxflags + self.fflags = fflags + self.ldflags = ldflags + self.include_search_path = [] + + def guess_language(self, filename): + ext = filename.split('.')[-1] + if ext in [ 'c' ]: + return 'C' + + if ext in [ 'cc', 'cp', 'cxx', 'cpp', 'CPP', 'c++', 'C' ]: + return 'C++' + + if ext in [ 'f', 'for', 'ftn', 'F', 'FOR', 'fpp', 'FPP', 'FTN', + 'f90', 'f95', 'f03', 'f08', 'F90', 'F95', 'F03', 'F08' ]: + return 'Fortran' + + if ext in [ 'cu' ]: + return 'CUDA' + + + def compile(self, sourcepath, makefile = None, executable = None, + lang = None, options = ''): + + if os.path.isdir(sourcepath): + return self._compile_dir(sourcepath, makefile, options) + else: + return self._compile_file(sourcepath, executable, lang, options) + + + def _compile_file(self, source_file, executable, lang, options): + if not executable: + # default executable, same as source_file without the extension + executable = os.path.join(os.path.dirname(source_file), + source_file.rsplit('.')[:-1][0]) + + if not lang: + lang = self.guess_language(source_file) + + flags = self.cppflags + if lang == 'C': + compiler = self.cc + flags += ' ' + self.cflags + elif lang == 'C++': + compiler = self.cxx + flags += ' ' + self.cxxflags + elif lang == 'Fortran': + compiler = self.ftn + flags += ' ' + self.fflags + elif lang == 'CUDA': + compiler = 'nvcc' + flags += ' ' + self.cxxflags + else: + raise ReframeError('Unknown language') + + # append include search path + for d in self.include_search_path: + flags += ' -I%s' % d + + cmd = '%s %s %s -o %s %s %s' % \ + (compiler, flags, source_file, executable, self.ldflags, options) + try: + return os_ext.run_command(cmd, check=True) + except CommandError as e: + raise CompilationError(command = e.command, + stdout = e.stdout, + stderr = e.stderr, + exitcode = e.exitcode, + environ = self) + + + def _compile_dir(self, source_dir, makefile, options): + if makefile: + cmd = 'make -C %s -f %s %s' % (source_dir, makefile, options) + else: + cmd = 'make -C %s %s' % (source_dir, options) + + # pass a set of predefined options to the Makefile + # Naming convetion for implicit make variables + cmd = cmd + \ + " CC='%s'" % self.cc + \ + " CXX='%s'" % self.cxx + \ + " FC='%s'" % self.ftn + \ + " CFLAGS='%s'" % self.cflags + \ + " CXXFLAGS='%s'" % self.cxxflags + \ + " FFLAGS='%s'" % self.fflags + \ + " LDFLAGS='%s'" % self.ldflags + + try: + return os_ext.run_command(cmd, check=True) + except CommandError as e: + raise CompilationError(command = e.command, + stdout = e.stdout, + stderr = e.stderr, + exitcode = e.exitcode, + environ = self) diff --git a/reframe/core/exceptions.py b/reframe/core/exceptions.py new file mode 100644 index 0000000000..07db923e81 --- /dev/null +++ b/reframe/core/exceptions.py @@ -0,0 +1,67 @@ +# +# Base regression exceptions +# + +class ReframeError(Exception): + """ + Base exception for regression errors. + """ + def __init__(self, msg = ''): + self.message = msg + + def __str__(self): + return self.message + + +class RegressionFatalError(ReframeError): + pass + + +class FieldError(ReframeError): + pass + + +class ModuleError(ReframeError): + pass + + +class ConfigurationError(ReframeError): + pass + + +class CommandError(ReframeError): + def __init__(self, command, stdout, stderr, exitcode, timeout=0): + if timeout: + super().__init__( + "Command '%s' timed out after %d s" % (command, timeout)) + + else: + super().__init__( + "Command '%s' failed with exit code: %d" % (command, exitcode)) + + if not isinstance(command, str): + self.command = ' '.join(command) + else: + self.command = command + + self.stdout = stdout + self.stderr = stderr + self.exitcode = exitcode + self.timeout = timeout + + + def __str__(self): + return '{command : "%s", stdout : "%s", stderr : "%s", ' \ + 'exitcode : %s, timeout : %d }' % \ + (self.command, self.stdout, self.stderr, + self.exitcode, self.timeout) + + +class CompilationError(CommandError): + def __init__(self, command, stdout, stderr, exitcode, environ): + super().__init__(command, stdout, stderr, exitcode) + self.environ = environ + + +class JobSubmissionError(CommandError): + pass diff --git a/reframe/core/fields.py b/reframe/core/fields.py new file mode 100644 index 0000000000..09b84ec571 --- /dev/null +++ b/reframe/core/fields.py @@ -0,0 +1,453 @@ +# +# Useful descriptors for advanced operations on fields +# + +from reframe.core.exceptions import FieldError + +import copy +import re + +class Field(object): + """Base class for fields""" + def __init__(self, fieldname): + self.name = fieldname + + + def __get__(self, obj, objtype): + return obj.__dict__[self.name] + + + def __set__(self, obj, value): + obj.__dict__[self.name] = value + + +class TypedField(Field): + """Stores a field of predefined type""" + def __init__(self, fieldname, fieldtype, allow_none = False): + super().__init__(fieldname) + self.fieldtype = fieldtype + self.allow_none = allow_none + + + def __set__(self, obj, value): + if (value != None or not self.allow_none) and \ + not isinstance(value, self.fieldtype): + raise FieldError('attempt to set a field of different type. ' + 'Required: %s, got: %s' % \ + (self.fieldtype, value.__class__.__name__)) + + super().__set__(obj, value) + + +class AggregateTypeField(Field): + """Store a typed container with elements of certain type(s) + + The typespec has the following syntax: + typespec := type | + (typespec, None) | + (aggr_type, typespec) | + (seq_type, ((typespec, typespec, ...),)) | + (map_type, (typespec, typespec)) + aggr_type := list | tuple | set | frozenset | dict + seq_type := list | tuple + map_type := dict + type := | callable""" + def __init__(self, fieldname, typespec, allow_none = False): + super().__init__(fieldname) + self.typespec = typespec + self.allow_none = allow_none + + + def __set__(self, obj, value): + if not self._check_type_ext(value): + raise FieldError('attempt to set an aggregate field ' + 'of different type. Required typespec: %s' % \ + str(self.typespec)) + + super().__set__(obj, value) + + + def _check_type_ext(self, value): + # Checks also value against None if that's allowed + if value == None and self.allow_none: + return True + + return self._check_type(value, self.typespec) + + + def _extract_typeinfo(self, typespec): + """Check if a typespec is of the form (type, None) + + If yes, returns (type, True) else (typespec, False) + """ + if not isinstance(typespec, tuple): + return (typespec, False) + + if len(typespec) != 2: + raise FieldError('invalid typespec: %s' % str(typespec)) + + if typespec[1] != None: + return (typespec, False) + else: + return (typespec[0], True) + + + def _check_type(self, value, typespec): + # Extract the type information and check if None is allowed + typespec, allow_none = self._extract_typeinfo(typespec) + if value == None and allow_none: + return True + + if not isinstance(typespec, tuple): + # we need to make a special check if typespec == callable + return callable(value) if typespec == callable else \ + isinstance(value, typespec) + + if len(typespec) != 2: + raise FieldError('invalid typespec: %s' % str(typespec)) + + container_type, element_type = typespec + if not isinstance(value, container_type): + return False + + if container_type in [ tuple, list ]: + if isinstance(element_type, tuple) and len(element_type) == 1: + # non-uniformly typed container + elem_types = element_type[0] + if len(value) != len(elem_types): + return False + + for v, t in zip(value, elem_types): + if not self._check_type(v, t): + return False + else: + # uniformly typed container + for v in value: + if not self._check_type(v, element_type): + return False + + elif container_type in [ set, frozenset ]: + for v in value: + if not self._check_type(v, element_type): + return False + + elif container_type == dict: + if len(element_type) != 2: + raise FieldError('invalid mapping typespec: %s' % \ + str(element_type)) + + key_type, value_type = element_type + for k, v in value.items(): + if not self._check_type(k, key_type): + return False + if not self._check_type(v, value_type): + return False + else: + return False + + return True + + +class AlphanumericField(TypedField): + """Stores an alphanumeric string ([A-Za-z0-9_])""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, str, allow_none) + + + def __set__(self, obj, value): + if value != None: + if not isinstance(value, str): + raise FieldError('attempt to set an alphanumeric field ' + 'with a non-string value') + + # Check if the string is properly formatted + if not re.fullmatch('\w+', value, re.ASCII): + raise FieldError('Attempt to set an alphanumeric field ' + 'with a non-alphanumeric value') + + super().__set__(obj, value) + + +class NonWhitespaceField(TypedField): + """Stores a string without any whitespace""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, str, allow_none) + + + def __set__(self, obj, value): + if value != None: + if not isinstance(value, str): + raise FieldError('Attempt to set a string field ' + 'with a non-string value') + + if not re.fullmatch('\S+', value, re.ASCII): + raise FieldError('Attempt to set a non-whitespace field ' + 'with a string containing whitespace') + + super().__set__(obj, value) + + +class StringField(TypedField): + """Stores a standard string object""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, str, allow_none) + + +class IntegerField(TypedField): + """Stores an integer object""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, int, allow_none) + + +class BooleanField(TypedField): + """Stores a boolean object""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, bool, allow_none) + + +class TypedListField(AggregateTypeField): + """Stores a list of objects of the same type""" + def __init__(self, fieldname, elemtype): + super().__init__(fieldname, (list, elemtype)) + + +class TypedSetField(AggregateTypeField): + """Stores a list of objects of the same type""" + def __init__(self, fieldname, elemtype): + super().__init__(fieldname, (set, elemtype)) + + +class TypedDictField(AggregateTypeField): + """Stores a list of objects of the same type""" + def __init__(self, fieldname, keytype, valuetype): + super().__init__(fieldname, (dict, (keytype, valuetype))) + + +class CopyOnWriteField(Field): + """Holds a copy of the variable that is assigned to it the first time""" + def __set__(self, obj, value): + super().__set__(obj, copy.deepcopy(value)) + + +class ReadOnlyField(Field): + """Holds a read-only field. Attempts to set it will raise an exception""" + def __init__(self, value): + super().__init__('_readonly_') + self.value = value + + def __get__(self, obj, objtype): + return self.value + + def __set__(self, obj, value): + raise FieldError('attempt to set a read-only variable') + + +class SanityPatternField(AggregateTypeField): + """Stores a sanity or performance patterns field. + + This is a special dictionary that allows a special entry for calling a + callback function when eof is matched + """ + def __init__(self, fieldname, allow_none=False): + # The type of the outer dictionary + self.outer_typespec = (dict, (str, object)) + + # The type of the inner dictionary, excluding the special '\e' entries + self.inner_typespec = (dict, ( + str, (list, (tuple, ((str, callable, callable),)))) + ) + super().__init__(fieldname, self.inner_typespec, allow_none) + + + def __set__(self, obj, value): + if value == None and self.allow_none: + # Call directly Field's __set__() method; no need for further type + # checking + Field.__set__(self, obj, value) + return + + # Check first the outer dictionary + if not self._check_type(value, self.outer_typespec): + raise FieldError('attempt to set a sanity pattern field' + 'with an invalid dictionary object') + + # For the inner dictionary, we need special treatment for the '\e' + # character + for k, v in value.items(): + # Check the special entry '\e' first + eof_handler = None + if '\e' in v.keys(): + eof_handler = v['\e'] + if not callable(eof_handler): + raise FieldError("special key '\e' does not " + "refer to a callable") + + # Remove the value temporarily + del v['\e'] + + try: + if not self._check_type(v, self.inner_typespec): + raise FieldError('attempt to set a sanity pattern field' + 'with an invalid dictionary object') + finally: + # Restore '\e' + if eof_handler != None: + v['\e'] = eof_handler + + # All type checking is done; just set the value + Field.__set__(self, obj, value) + + +class TimerField(AggregateTypeField): + """Stores a timer in the form of a tuple '(hh, mm, ss)'""" + def __init__(self, fieldname, allow_none=False): + super().__init__(fieldname, (tuple, ((int, int, int),)), allow_none) + + + def __set__(self, obj, value): + if not self._check_type_ext(value): + raise FieldError('attempt to set a timer field with a wrong type') + + if value != None: + # Check also the values for minutes and seconds + h, m, s = value + if h < 0 or m < 0 or s < 0: + raise FieldError('timer field must have non-negative values') + + if m > 59 or s > 59: + raise FieldError('minutes and seconds in a timer field ' + 'must not exceed 59') + + # Call Field's __set__() method, type checking is already performed + Field.__set__(self, obj, value) + + +# FIXME: This is not probably the best place for this to go +class ScopedDict(dict): + """This is a special dict that imposes scopes on its keys. + + When a key is not found it will be searched up in the scope hierarchy.""" + def __init__(self, mapping={}, scope_sep=':', global_scope='*'): + """Initialize a ScopedDict + + Keyword arguments: + mapping -- A two-level mapping of the form + mapping = { + scope1: { k1 : v1, k2 : v2 }, + scope2: { k1 : v1, k3 : v3 } + } + + Both the scope keys and the actual dictionary keys must be + strings, otherwise TypeError will be raised + + scope_sep -- character that separates the scopes + global_scope -- key to look up for the global scope""" + if not isinstance(mapping, dict): + raise TypeError('attempt to initialize a scoped dict ' + 'with an improper type') + + for k, v in mapping.items(): + self._check_scope_type(k, v) + + self.scopes = copy.deepcopy(mapping) + self.scope_sep = scope_sep + self.global_scope = global_scope + + + def _check_scope_type(self, key, value): + if not isinstance(key, str): + raise TypeError('scope keys in a scoped dict must be strings') + + if not isinstance(value, dict): + raise TypeError('scope namespaces must be dictionaries') + + for k in value.keys(): + if not isinstance(k, str): + raise TypeError('keys must be strings') + + + def add_scopes(self, scopes={}): + if not isinstance(scopes, dict): + raise TypeError('scopes is not a dictionary') + + for k, v in scopes.items(): + self._check_scope_type(k, v) + if k in self.scopes: + raise KeyError(str(k)) + + self.scopes[k] = copy.deepcopy(v) + + + def _keyinfo(self, key): + key_parts = key.rsplit(self.scope_sep, maxsplit=1) + if len(key_parts) == 2: + return (key_parts[0], key_parts[1]) + else: + return (self.global_scope, key_parts[0]) + + + def _parent_scope(self, scope): + scope_parts = scope.rsplit(':', maxsplit=1)[:-1] + return scope_parts[0] if scope_parts else self.global_scope + + + def __getitem__(self, key): + scope, lookup_key = self._keyinfo(key) + while scope != self.global_scope: + if scope in self.scopes and lookup_key in self.scopes[scope]: + return self.scopes[scope][lookup_key] + + scope = self._parent_scope(scope) + + # last chance to find the key + if scope in self.scopes and lookup_key in self.scopes[scope]: + return self.scopes[scope][lookup_key] + else: + return self.__missing__(key) + + + def __setitem__(self, key, value): + scope, lookup_key = self._keyinfo(key) + if not scope in self.scopes: + # create the scope if does not exist + self.scopes[scope] = {} + + self.scopes[scope][lookup_key] = value + + + def __delitem__(self, key): + """Deletes either a key or a scope if key refers to a scope. + + If key refers to scope, the whole scope entry will be deleted. If not, + the exact key requested will be deleted. No key resolution will be + performed.""" + if key in self.scopes: + # key is a scope + del self.scopes[key] + else: + scope, lookup_key = self._keyinfo(key) + del self.scopes[scope][lookup_key] + + + def __missing__(self, key): + raise KeyError(str(key)) + + +class ScopedDictField(AggregateTypeField): + """Stores a ScopedDict with a specific type + + It also handles implicit conversions from ordinary dicts.""" + def __init__(self, fieldname, valuetype, allow_none=False): + super().__init__( + fieldname, (dict, (str, (dict, (str, valuetype)))), allow_none + ) + + + def __set__(self, obj, value): + if not self._check_type_ext(value): + raise FieldError('attempt to set a ScopedDict ' + 'of different type. Required typespec: %s' % \ + str(self.typespec)) + + # Call Field's __set__() method, type checking is already performed + Field.__set__(self, obj, ScopedDict(value) if value != None else value) diff --git a/reframe/core/launchers.py b/reframe/core/launchers.py new file mode 100644 index 0000000000..5b5fd692d9 --- /dev/null +++ b/reframe/core/launchers.py @@ -0,0 +1,54 @@ +class JobLauncher: + def __init__(self, job, options): + self.job = job + self.options = options + + def emit_run_command(self, cmd, builder, **builder_opts): + raise NotImplementedError('Attempt to call an abstract method') + + +class LocalLauncher(JobLauncher): + def __init__(self, job, options = []): + super().__init__(job, options) + + def emit_run_command(self, cmd, builder, **builder_opts): + # Just emit the command + return builder.verbatim(cmd, **builder_opts) + + +class NativeSlurmLauncher(JobLauncher): + def __init__(self, job, options = []): + super().__init__(job, options) + self.launcher = 'srun %s' % (' '.join(self.options)) + + + def emit_run_command(self, cmd, builder, **builder_opts): + return builder.verbatim('%s %s' % (self.launcher, cmd), **builder_opts) + + +class AlpsLauncher(JobLauncher): + def __init__(self, job, options = []): + super().__init__(job, options) + self.launcher = 'aprun -B %s' % (' '.join(self.options)) + + def emit_run_command(self, cmd, builder, **builder_opts): + return builder.verbatim('%s %s' % (self.launcher, cmd), **builder_opts) + + +class LauncherWrapper(JobLauncher): + """ + Wraps a launcher object so that you can modify the launcher's invocation + """ + def __init__(self, launcher, wrapper_cmd, wrapper_options = []): + self.launcher = launcher + self.wrapper = wrapper_cmd + self.wrapper_options = wrapper_options + + + def emit_run_command(self, cmd, builder, **builder_opts): + # Suppress the output of the wrapped launcher in the builder + launcher_cmd = self.launcher.emit_run_command(cmd, builder, + suppress=True) + return builder.verbatim( + '%s %s %s' % (self.wrapper, ' '.join(self.wrapper_options), + launcher_cmd), **builder_opts) diff --git a/reframe/core/modules.py b/reframe/core/modules.py new file mode 100644 index 0000000000..4bfc846b3e --- /dev/null +++ b/reframe/core/modules.py @@ -0,0 +1,153 @@ +# +# Utilities for manipulating the modules subsystem +# + +import os +import subprocess +import re +import reframe +import reframe.utility.os as os_ext + +from reframe.core.exceptions import ModuleError + +class Module: + """Module wrapper. + + We basically need it for defining operators for use in standard Python + algorithms. + """ + def __init__(self, name): + if not name: + raise ModuleError('no module name specified') + + name_parts = name.split('/') + self.name = name_parts[0] + if len(name_parts) > 1: + self.version = name_parts[1] + else: + self.version = None + + def __eq__(self, other): + if other != None and self.name == other.name: + if not self.version or not other.version: + return True + else: + return self.version == other.version + + return False + + def __neq__(self, other): + return not self.__eq__(other) + + + def __repr__(self): + return self.__str__() + + + def __str__(self): + if self.version: + return '%s/%s' % (self.name, self.version) + else: + return self.name + + + +def module_equal(rhs, lhs): + return Module(rhs) == Module(lhs) + + +def module_list(): + try: + return os.environ['LOADEDMODULES'].split(':') + except KeyError: + return [] + + +def module_conflict_list(name): + """ + Return the list of conflicted packages + """ + conflict_list = [] + completed = os_ext.run_command( + cmd = '%s show %s' % (reframe.MODULECMD_PYTHON, name)) + + # Search for lines starting with 'conflict' + for line in completed.stderr.split('\n'): + match = re.search('^conflict\s+(?P\S+)', line) + if match: + conflict_list.append(match.group('module_name')) + + return conflict_list + + +def module_present(name): + for m in module_list(): + if module_equal(m, name): + return True + + return False + + +def module_load(name): + completed = os_ext.run_command( + cmd = '%s load %s' % (reframe.MODULECMD_PYTHON, name)) + exec(completed.stdout) + + if not module_present(name): + raise ModuleError('Could not load module %s' % name) + + +def module_force_load(name): + """Forces the loading of package `name', unloading first any conflicting + currently loaded modules. + + Returns the a list of unloaded packages + """ + # Do not try to load the module if it is already present + if module_present(name): + return [] + + # Discard the version information of the loaded modules + loaded_modules = set([m.split('/')[0] for m in module_list()]) + conflict_list = set(module_conflict_list(name)) + unload_list = loaded_modules & conflict_list + for m in unload_list: + module_unload(m) + + module_load(name) + return list(unload_list) + + +def module_unload(name): + completed = os_ext.run_command( + cmd = '%s unload %s' % (reframe.MODULECMD_PYTHON, name)) + exec(completed.stdout) + + if module_present(name): + raise ModuleError('Could not unload module %s' % name) + + +def module_purge(): + completed = os_ext.run_command( + cmd = '%s purge' % reframe.MODULECMD_PYTHON) + exec(completed.stdout) + + +def module_path_add(dirs): + """ + Adds list of dirs to module path + """ + args = ' '.join(dirs) + completed = os_ext.run_command( + cmd = '%s use %s' % (reframe.MODULECMD_PYTHON, args)) + exec(completed.stdout) + + +def module_path_remove(dirs): + """ + Removes list of dirs from module path + """ + args = ' '.join(dirs) + completed = os_ext.run_command( + cmd = '%s unuse %s' % (reframe.MODULECMD_PYTHON, args)) + exec(completed.stdout) diff --git a/reframe/core/pipeline.py b/reframe/core/pipeline.py new file mode 100644 index 0000000000..61ff549e5d --- /dev/null +++ b/reframe/core/pipeline.py @@ -0,0 +1,554 @@ +# +# Basic functionality for regression tests +# + +import copy +import glob +import os +import logging.config +import shutil + +import reframe +import reframe.settings as settings +import reframe.utility.os as os_ext + +from reframe.core.environments import Environment +from reframe.core.exceptions import ReframeError +from reframe.core.fields import * +from reframe.core.launchers import * +from reframe.core.schedulers import * +from reframe.core.shell import BashScriptBuilder +from reframe.core.systems import System, SystemPartition +from reframe.frontend.resources import ResourcesManager + + +class RegressionTest: + """Base class for regression checks providing the implementation of the + different phases the regression goes through""" + + name = AlphanumericField('name') + valid_prog_environs = TypedListField('valid_prog_environs', str) + valid_systems = TypedListField('valid_systems', str) + resources = TypedField('resouces', ResourcesManager) + descr = StringField('descr') + sourcepath = StringField('sourcepath') + prebuild_cmd = TypedListField('prebuild_cmd', str) + postbuild_cmd = TypedListField('prebuild_cmd', str) + executable = StringField('executable') + executable_opts = TypedListField('executable_opts', str) + current_system = TypedField('current_system', System) + current_partition = TypedField('current_partition', SystemPartition, + allow_none=True) + current_environ = TypedField('current_environ', Environment, + allow_none=True) + keep_files = TypedListField('keep_files', str) + tags = TypedSetField('tags', str) + maintainers = TypedListField('maintainers', str) + strict_check = BooleanField('strict_check') + num_tasks = IntegerField('num_tasks') + num_tasks_per_node = IntegerField('num_tasks_per_node', allow_none=True) + num_gpus_per_node = IntegerField('num_gpus_per_node') + num_cpus_per_task = IntegerField('num_cpus_per_task', allow_none=True) + num_tasks_per_core = IntegerField('num_tasks_per_core', allow_none=True) + num_tasks_per_socket = IntegerField('num_tasks_per_socket', allow_none=True) + use_multithreading = BooleanField('use_multithreading') + local = BooleanField('local') + prefix = StringField('prefix') + sourcesdir = StringField('sourcesdir') + stagedir = StringField('stagedir', allow_none=True) + stdout = StringField('stdout', allow_none=True) + stderr = StringField('stderr', allow_none=True) + _logfile = StringField('_logfile', allow_none=True) + reference = ScopedDictField('reference', object) + sanity_patterns = SanityPatternField('sanity_patterns', allow_none=True) + perf_patterns = SanityPatternField('perf_patterns', allow_none=True) + modules = TypedListField('modules', str) + variables = TypedDictField('variables', str, str) + time_limit = TimerField('time_limit') + job = TypedField('job', Job, allow_none=True) + job_resources = TypedDictField('job_resources', str, str) + + def __init__(self, name, prefix, system, resources): + self.name = name + self.valid_prog_environs = [] + self.valid_systems = [] + self.descr = name + + self.sourcepath = '' + self.prebuild_cmd = [] + self.postbuild_cmd = [] + self.executable = os.path.join('.', self.name) + self.executable_opts = [] + self.current_system = system + self.current_partition = None + self.current_environ = None + self.job = None + self.job_resources = {} + self.keep_files = [] + self.tags = set() + self.maintainers = [] + + # Strict performance check, if applicable + self.strict_check = True + + # Default is a single node check + self.num_tasks = 1 + self.num_tasks_per_node = None + self.num_gpus_per_node = 0 + self.num_cpus_per_task = None + self.num_tasks_per_core = None + self.num_tasks_per_socket = None + self.use_multithreading = False + + # True only if check is to be run locally + self.local = False + + # Static directories of the regression check + self.prefix = os.path.abspath(prefix) + self.sourcesdir = os.path.join(self.prefix, 'src') + + # Dynamic paths of the regression check; will be set in setup() + self.stagedir = None + self.stdout = None + self.stderr = None + self._logfile = None + + # Output patterns + self.sanity_patterns = None + + # Performance patterns: None -> no performance checking + self.perf_patterns = None + self.reference = {} + + # Environment setup + self.modules = [] + self.variables = {} + + # Time limit for the check + self.time_limit = (0, 10, 0) + + # Private fields + self._resources = resources + + # Compilation task output; not meant to be touched by users + self._compile_task = None + + # Check-specific logging + self._logger = None + + # Type of launcher to use for launching jobs + self._launcher_type = None + + + def supports_system(self, partition_name): + if '*' in self.valid_systems: + return True + + if self.current_system.name in self.valid_systems: + return True + + # Check if this is a relative name + if partition_name.find(':') == -1: + partition_name = '%s:%s' % (self.current_system.name, + partition_name) + + return partition_name in self.valid_systems + + + def supports_progenv(self, env_name): + if '*' in self.valid_prog_environs: + return True + + return env_name in self.valid_prog_environs + + + def is_local(self): + return self.local or self.current_partition.scheduler == 'local' + + + def _setup_environ(self, environ): + """Setup the current environment and load it.""" + + self.current_environ = environ + + # Add user modules and variables to the environment + for m in self.modules: + self.current_environ.add_module(m) + + for k, v in self.variables.items(): + self.current_environ.set_variable(k, v) + + # First load the local environment of the partition + self.current_partition.local_env.load() + self.current_environ.load() + + + def _setup_paths(self): + """Setup the check's dynamic paths.""" + self.stagedir = self._resources.stagedir( + self.current_partition.name, self.name, self.current_environ.name) + self.outputdir = self._resources.outputdir( + self.current_partition.name, self.name, self.current_environ.name) + self.stdout = os.path.join(self.stagedir, '%s.out' % self.name) + self.stderr = os.path.join(self.stagedir, '%s.err' % self.name) + + + def _setup_job(self, **job_opts): + """Setup the job related to this check.""" + + # num_gpus_per_node is a managed resource + if self.num_gpus_per_node > 0: + self.job_resources.setdefault('num_gpus_per_node', + str(self.num_gpus_per_node)) + + # If check is local, use the LocalLauncher, otherwise try to infer the + # launcher from the system info + if self.is_local(): + self._launcher_type = LocalLauncher + elif self.current_partition.scheduler == 'nativeslurm': + self._launcher_type = NativeSlurmLauncher + elif self.current_partition.scheduler == 'slurm+alps': + self._launcher_type = AlpsLauncher + else: + # Oops + raise RegressionFatalError('Oops: unsupported launcher: %s' % + self.current_partition.scheduler) + + job_name = '%s_%s_%s_%s' % (self.name, + self.current_system.name, + self.current_partition.name, + self.current_environ.name) + if self.is_local(): + self.job = LocalJob( + job_name=job_name, + job_environ_list=[ + self.current_partition.local_env, + self.current_environ + ], + job_script_builder=BashScriptBuilder(), + stdout=self.stdout, + stderr=self.stderr, + time_limit=self.time_limit, + **job_opts) + else: + # We need to deep copy job_opts since we may be called repeatedly + # from the front-end + job_opts = copy.deepcopy(job_opts) + + self.job = SlurmJob( + job_name=job_name, + job_environ_list=[ + self.current_partition.local_env, + self.current_environ + ], + job_script_builder=BashScriptBuilder(login=True), + num_tasks=self.num_tasks, + num_tasks_per_node=self.num_tasks_per_node, + num_cpus_per_task=self.num_cpus_per_task, + num_tasks_per_core=self.num_tasks_per_core, + num_tasks_per_socket=self.num_tasks_per_socket, + use_smt=self.use_multithreading, + launcher=self._launcher_type, + stdout=self.stdout, + stderr=self.stderr, + time_limit=self.time_limit, + **job_opts) + + # Get job options from managed resources and prepend them to + # job_opts. We want any user supplied options to be able to override + # those set by the framework. + resources_opts = [] + for r, v in self.job_resources.items(): + resources_opts.extend(self.current_partition.get_resource(r, v)) + + self.job.options = self.current_partition.access + \ + resources_opts + self.job.options + + # Prepend job path to script name + self.job.script_filename = os.path.join(self.stagedir, + self.job.script_filename) + + + # FIXME: This is a temporary solution to address issue #157 + def _setup_logging(self): + self._logfile = os.path.join( + self._resources.logdir(self.current_partition.name), + self.name + '.log' + ) + + self._logger = logging.getLogger('reframe.checks.%s' % self.name) + formatter = logging.Formatter( + fmt='[%(asctime)s] %(name)s: %(levelname)s: %(message)s', + datefmt='%FT%T' + ) + + handler = logging.handlers.RotatingFileHandler( + filename=self._logfile, + maxBytes=10*1024*1024, + ) + handler.setLevel(logging.INFO) + handler.setFormatter(formatter) + + self._logger.addHandler(handler) + self._logger.setLevel(logging.INFO) + + + def setup(self, system, environ, **job_opts): + self.current_partition = system + self._setup_environ(environ) + self._setup_paths() + self._setup_job(**job_opts) + if self.perf_patterns != None: + self._setup_logging() + + + def _copy_to_stagedir(self, path): + os_ext.copytree(path, self.stagedir) + + + def prebuild(self): + for cmd in self.prebuild_cmd: + os_ext.run_command(cmd, check=True) + + + def postbuild(self): + for cmd in self.postbuild_cmd: + os_ext.run_command(cmd, check=True) + + + def compile(self, **compile_opts): + if not self.current_environ: + raise ReframeError('No programming environment set') + + # if self.sourcepath refers to a directory, stage it first + target_sourcepath = os.path.join(self.sourcesdir, self.sourcepath) + if os.path.isdir(target_sourcepath): + self._copy_to_stagedir(target_sourcepath) + self.current_environ.include_search_path.append(self.stagedir) + target_sourcepath = self.stagedir + includedir = os.path.abspath(self.stagedir) + else: + includedir = os.path.abspath(self.sourcesdir) + + # Add the the correct source directory to the include path + self.current_environ.include_search_path.append(includedir) + + # Remove source and executable from compile_opts + compile_opts.pop('source', None) + compile_opts.pop('executable', None) + + # Change working dir to stagedir although absolute paths are used + # everywhere in the compilation process. This is done to ensure that any + # other files (besides the executable) generated during the the + # compilation will remain in the stage directory + wd_save = os.getcwd() + os.chdir(self.stagedir) + try: + self.prebuild() + self._compile_task = self.current_environ.compile( + sourcepath=target_sourcepath, + executable=os.path.join(self.stagedir, self.executable), + **compile_opts) + self.postbuild() + finally: + # Always restore working directory + os.chdir(wd_save) + + + def run(self): + if not self.current_system or not self.current_partition: + raise ReframeError('No system or system partition is set') + + self.job.submit(cmd='%s %s' % + (self.executable, ' '.join(self.executable_opts)), + workdir=self.stagedir) + if self._logger: + msg = 'submitted job' if not self.is_local() else 'launched process' + self._logger.info('%s (id=%s)' % (msg, self.job.jobid)) + + + def wait(self): + self.job.wait() + + + def check_sanity(self): + # Check explicitly against None; otherwise the if will be triggered also + # on empty sanity_patterns + if self.sanity_patterns == None: + return False + + return self._match_patterns(self.sanity_patterns, None) + + + def check_performance(self): + # Check explicitly against None; otherwise the if will be triggered also + # on empty perf_patterns + if self.perf_patterns == None: + return True + + # We don't want to skip performance check (because of logging) in case + # strict_check is False + ret = self._match_patterns(self.perf_patterns, self.reference) + return ret if self.strict_check else True + + + def cleanup(self, remove_files=False, unload_env=True): + # Copy stdout/stderr and job script + shutil.copy(self.stdout, self.outputdir) + shutil.copy(self.stderr, self.outputdir) + if self.job: + shutil.copy(self.job.script_filename, self.outputdir) + + # Copy files specified by the user + for f in self.keep_files: + if not os.path.isabs(f): + f = os.path.join(self.stagedir, f) + shutil.copy(f, self.outputdir) + + if remove_files: + shutil.rmtree(self.stagedir) + + if unload_env: + self.current_environ.unload() + self.current_partition.local_env.unload() + + + def _match_patterns_file(self, path, patterns, reference): + def _resolve_tag(tag): + try: + return reference['%s:%s:%s' % \ + (self.current_system.name, + self.current_partition.name, tag)] + except KeyError: + raise ReframeError( + "tag `%s' could not be resolved " + "in perf. references for `%s'" % + (tag, self.current_system.name) + ) + + matched_patt = set() + found_tags = set() + file = None + try: + file = open(path, 'rt', encoding='utf-8') + for line in file: + for patt, taglist in patterns.items(): + match = re.search(patt, line) + if not match: + continue + + matched_patt.add(patt) + for td in taglist: + tag, conv, thres = td + ref = _resolve_tag(tag) \ + if reference != None else None + if thres(value=conv(match.group(tag)), + reference=ref, + logger=self._logger): + found_tags.add(tag) + except (OSError, ValueError) as e: + raise ReframeError('Caught %s: %s' % (type(e).__name__, str(e))) + finally: + if file: + file.close() + + return (matched_patt, found_tags) + + + def _match_patterns(self, multi_patterns, reference): + if not len(multi_patterns): + return False + + for file_patt, patterns in multi_patterns.items(): + if file_patt == '-' or file_patt == '&1': + files = [ self.stdout ] + elif file_patt == '&2': + files = [ self.stderr ] + else: + files = glob.glob(os.path.join(self.stagedir, file_patt)) + + if not files: + # No output files found + return False + + # Check if an eof handler is present and temporarily remove it from + # patterns + if '\e' in patterns.keys(): + eof_handler = patterns['\e'] + del patterns['\e'] + else: + eof_handler = None + + required_tags = frozenset( + [ td[0] for taglist in patterns.values() for td in taglist ] + ) + + ret = True + for filename in files: + matched_patt, found_tags = self._match_patterns_file( + filename, patterns, reference + ) + if matched_patt != patterns.keys() or \ + found_tags != required_tags: + ret = False + + # We need eof_handler to be called anyway that's why we do not + # combine this check with the above and we delay the breaking + # out of the loop here + if eof_handler and not eof_handler(logger=self._logger): + ret = False + break + + if eof_handler: + # Restore the handler + patterns['\e'] = eof_handler + + return ret + + + def __str__(self): + return '%s (%s)\n' \ + ' tags: [ %s ], maintainers: [ %s ]' % \ + (self.name, self.descr, + ', '.join(self.tags), ', '.join(self.maintainers)) + + +class RunOnlyRegressionTest(RegressionTest): + def compile(self, **compile_opts): + pass + + + def run(self): + self._copy_to_stagedir(os.path.join(self.sourcesdir, self.sourcepath)) + super().run() + + +class CompileOnlyRegressionTest(RegressionTest): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + self.local = True + + + # No need to setup the job for compile-only checks + def setup(self, system, environ, **job_opts): + self.current_partition = system + self._setup_environ(environ) + self._setup_paths() + + + def compile(self, **compile_opts): + super().compile(**compile_opts) + + with open(self.stdout, 'w') as f: + f.write(self._compile_task.stdout) + + with open(self.stderr, 'w') as f: + f.write(self._compile_task.stderr) + + + def run(self): + pass + + + def wait(self): + pass diff --git a/reframe/core/schedulers.py b/reframe/core/schedulers.py new file mode 100644 index 0000000000..0baa20b2d5 --- /dev/null +++ b/reframe/core/schedulers.py @@ -0,0 +1,381 @@ +# +# Scheduler implementations +# + +import itertools +import os +import re +import stat +import subprocess +import time + +import reframe.utility.os as os_ext + +from datetime import datetime +from reframe.core.exceptions import ReframeError, JobSubmissionError +from reframe.core.launchers import LocalLauncher +from reframe.core.shell import BashScriptBuilder +from reframe.settings import settings + + +class Job: + def __init__(self, + job_name, + job_environ_list, + job_script_builder, + launcher, + num_tasks, + script_filename=None, + stdout=None, + stderr=None, + options=[], + launcher_options=[], + **kwargs): + self.name = job_name + self.environs = job_environ_list if job_environ_list else [] + self.script_builder = job_script_builder + self.num_tasks = num_tasks + self.script_filename = script_filename \ + if script_filename else '%s.sh' % self.name + self.options = options + self.launcher = launcher(self, launcher_options) + self.stdout = stdout if stdout else '%s.out' % self.name + self.stderr = stderr if stderr else '%s.err' % self.name + + # Commands to be run before and after the job is launched + self.pre_run = [] + self.post_run = [] + + # Live job information; to be filled during job's lifetime + self.jobid = None + self.state = None + self.exitcode = None + + + def emit_preamble(self, builder): + for stmt in self.pre_run: + builder.verbatim(stmt) + + + def emit_postamble(self, builder): + for stmt in self.post_run: + builder.verbatim(stmt) + + + def _submit(self, script): + raise NotImplementedError('Attempt to call an abstract method') + + + def wait(self): + """Wait for the job to finish.""" + raise NotImplementedError('Attempt to call an abstract method') + + + def submit(self, cmd, workdir = '.'): + # Build the submission script and submit it + self.emit_preamble(self.script_builder) + for e in self.environs: + e.emit_load_instructions(self.script_builder) + + self.script_builder.verbatim('cd %s' % workdir) + self.launcher.emit_run_command(cmd, self.script_builder) + self.emit_postamble(self.script_builder) + + script_file = open(self.script_filename, 'w+') + script_file.write(self.script_builder.finalise()) + script_file.close() + self._submit(script_file) + + +class JobState: + def __init__(self, state): + self.state = state + + + def __eq__(self, other): + return other != None and self.state == other.state + + + def __ne__(self, other): + return not self.__eq__(other) + + def __str__(self): + return self.state + + +class JobResources: + """Managed job resources. + + Custom resources usually configured per system by the system administrators. + """ + def __init__(self, resources): + self.resources = resources + + + def get(self, name, **kwargs): + """Get resource option string for the resource `name'""" + try: + return self.resources.format(**kwargs) + except KeyError: + return None + + + def getall(self, resources_spec): + """ + Return a list of resource option strings for all the resources specified in + `resourse_spec' + """ + ret = [] + for opt, kwargs in resources_spec.items(): + opt_str = self.get(opt, **kwargs) + if opt_str: + ret.append(opt_str) + + return ret + + +# Local job states +class LocalJobState(JobState): + def __init__(self, state): + super().__init__(state) + +LOCAL_JOB_SUCCESS = LocalJobState('SUCCESS') +LOCAL_JOB_FAILURE = LocalJobState('FAILURE') +LOCAL_JOB_TIMEOUT = LocalJobState('TIMEOUT') + + +class LocalJob(Job): + def __init__(self, + time_limit = (0, 10, 0), + **kwargs): + super().__init__(num_tasks=1, + launcher=LocalLauncher, + **kwargs) + # Process launched + self.proc = None + self.time_limit = time_limit + + + def _submit(self, script): + # `chmod +x' first, because we will execute the script locally + os.chmod(script.name, os.stat(script.name).st_mode | stat.S_IEXEC); + + # Run from the absolute path + self._stdout = open(self.stdout, 'w+') + self._stderr = open(self.stderr, 'w+') + self.proc = os_ext.run_command_async(os.path.abspath(script.name), + stdout=self._stdout, + stderr=self._stderr) + + # update job info + self.jobid = self.proc.pid + + + def wait(self): + # convert timeout to seconds + h, m, s = self.time_limit + timeout = h * 3600 + m * 60 + s + # wait for spawned process to finish + try: + self.proc.wait(timeout=timeout) + self.exitcode = self.proc.returncode + if self.exitcode != 0: + self.state = LOCAL_JOB_FAILURE + else: + self.state = LOCAL_JOB_SUCCESS + except subprocess.TimeoutExpired: + self.proc.kill() + # we need the wait to avoid zombie processes + self.proc.wait() + self.state = LOCAL_JOB_TIMEOUT + + # close stdout/stderr + finally: + self._stdout.close() + self._stderr.close() + + +class SlurmJobState(JobState): + def __init__(self, state): + super().__init__(state) + + +# Slurm Job states +SLURM_JOB_BOOT_FAIL = SlurmJobState('BOOT_FAIL') +SLURM_JOB_CANCELLED = SlurmJobState('CANCELLED') +SLURM_JOB_COMPLETED = SlurmJobState('COMPLETED') +SLURM_JOB_CONFIGURING = SlurmJobState('CONFIGURING') +SLURM_JOB_COMPLETING = SlurmJobState('COMPLETING') +SLURM_JOB_FAILED = SlurmJobState('FAILED') +SLURM_JOB_NODE_FAILED = SlurmJobState('NODE_FAILED') +SLURM_JOB_PENDING = SlurmJobState('PENDING') +SLURM_JOB_PREEMPTED = SlurmJobState('PREEMPTED') +SLURM_JOB_RUNNING = SlurmJobState('RUNNING') +SLURM_JOB_RESIZING = SlurmJobState('RESIZING') +SLURM_JOB_SUSPENDED = SlurmJobState('SUSPENDED') +SLURM_JOB_TIMEOUT = SlurmJobState('TIMEOUT') + + +class SlurmJob(Job): + def __init__(self, + time_limit = (0, 10, 0), + use_smt = False, + exclusive = True, + nodelist = None, + exclude = None, + partition = None, + reservation = None, + account = None, + num_tasks_per_node=None, + num_cpus_per_task=None, + num_tasks_per_core=None, + num_tasks_per_socket=None, + **kwargs): + super().__init__(**kwargs) + self.partition = partition + self.time_limit = time_limit + self.use_smt = use_smt + self.exclusive = exclusive + self.nodelist = nodelist + self.exclude = exclude + self.reservation = reservation + self.account = account + self.prefix = '#SBATCH' + self.signal = None + self.job_init_poll_num_tries = 0 + + self.num_tasks_per_node = num_tasks_per_node + self.num_cpus_per_task = num_cpus_per_task + self.num_tasks_per_core = num_tasks_per_core + self.num_tasks_per_socket = num_tasks_per_socket + + def emit_preamble(self, builder): + builder.verbatim('%s --job-name="%s"' % (self.prefix, self.name)) + builder.verbatim('%s --time=%s' % (self.prefix, + '%d:%d:%d' % self.time_limit)) + builder.verbatim('%s --ntasks=%d' % (self.prefix, self.num_tasks)) + if self.num_tasks_per_node: + builder.verbatim('%s --ntasks-per-node=%d' % (self.prefix, + self.num_tasks_per_node)) + if self.num_cpus_per_task: + builder.verbatim('%s --cpus-per-task=%d' % (self.prefix, + self.num_cpus_per_task)) + if self.num_tasks_per_core: + builder.verbatim('%s --ntasks-per-core=%d' % (self.prefix, + self.num_tasks_per_core)) + if self.num_tasks_per_socket: + builder.verbatim('%s --ntasks-per-socket=%d' % (self.prefix, + self.num_tasks_per_socket)) + if self.partition: + builder.verbatim('%s --partition=%s' % (self.prefix, self.partition)) + + if self.exclusive: + builder.verbatim('%s --exclusive' % self.prefix) + + if self.account: + builder.verbatim( + '%s --account=%s' % (self.prefix, self.account)) + + if self.nodelist: + builder.verbatim( + '%s --nodelist=%s' % (self.prefix, self.nodelist)) + + if self.exclude: + builder.verbatim( + '%s --exclude=%s' % (self.prefix, self.exclude)) + + if self.use_smt: + builder.verbatim('%s --hint=multithread' % self.prefix) + else: + builder.verbatim('%s --hint=nomultithread' % self.prefix) + + if self.reservation: + builder.verbatim('%s --reservation=%s' % (self.prefix, + self.reservation)) + if self.stdout: + builder.verbatim('%s --output="%s"' % (self.prefix, self.stdout)) + + if self.stderr: + builder.verbatim('%s --error="%s"' % (self.prefix, self.stderr)) + + for opt in self.options: + builder.verbatim('%s %s' % (self.prefix, opt)) + + super().emit_preamble(builder) + + + def _submit(self, script): + cmd = 'sbatch %s' % script.name + completed = os_ext.run_command( + cmd, check=True, timeout=settings.job_submit_timeout) + + jobid_match = re.search('Submitted batch job (?P\d+)', + completed.stdout) + if not jobid_match: + raise JobSubmissionError(command=cmd, + stdout=completed.stdout, + stderr=completed.stderr, + exitcode=completed.returncode) + + # Job id's are treated as string; keep in mind + self.jobid = jobid_match.group('jobid') + if not self.stdout: + self.stdout = 'slurm-%s.out' % self.jobid + + if not self.stderr: + self.stderr = self.stdout + + + def _update_state(self): + """ + Check the status of the job. + """ + intervals = itertools.cycle(settings.job_init_poll_intervals) + state_match = None + while not state_match and \ + self.job_init_poll_num_tries < settings.job_init_poll_max_tries: + # Query job state persistently. When you first submit, the job may + # not be yet registered in the database; so try some times We + # restrict the `sacct' query to today (`-S' option), so as to avoid + # possible older and stale slurm database entries. + completed = os_ext.run_command( + 'sacct -S %s -P -j %s -o jobid,state,exitcode' % \ + (datetime.now().strftime('%F'), self.jobid), + check=True) + state_match = re.search( + '^(?P\d+)\|(?P\S+)\|' + '(?P\d+)\:(?P\d+)', + completed.stdout, re.MULTILINE) + if not state_match: + self.job_init_poll_num_tries += 1 + time.sleep(next(intervals)) + + if not state_match: + raise ReframeError('Querying initial job state timed out') + + if state_match.group('jobid') != self.jobid: + # this shouldn't happen + raise RegressionFatalError( + 'Oops: job ids do not match. Expected %s, got %s' % \ + (self.jobid, state_match.group('jobid'))) + + self.state = JobState(state_match.group('state')) + self.exitcode = int(state_match.group('exitcode')) + self.signal = int(state_match.group('signal')) + + def wait(self, states = [ SLURM_JOB_BOOT_FAIL, + SLURM_JOB_CANCELLED, + SLURM_JOB_COMPLETED, + SLURM_JOB_FAILED, + SLURM_JOB_NODE_FAILED, + SLURM_JOB_PREEMPTED, + SLURM_JOB_TIMEOUT ]): + if not states: + raise RuntimeError('No state was specified to wait for.') + + intervals = itertools.cycle(settings.job_state_poll_intervals) + + self._update_state() + while not self.state or not self.state in states: + time.sleep(next(intervals)) + self._update_state() diff --git a/reframe/core/shell.py b/reframe/core/shell.py new file mode 100644 index 0000000000..528287e56c --- /dev/null +++ b/reframe/core/shell.py @@ -0,0 +1,56 @@ +# +# Shell script generators +# + +import string + +class ShellScriptBuilder: + def __init__(self, name = 'default', login=False): + self.name = name + if login: + self.header = '#!/bin/sh -l' + else: + self.header = '#!/bin/sh' + + self.statements = [] + + + def verbatim(self, stmt, suppress=False): + """ + Append statement stmt verbatim. If suppress=True, stmt will not be in the + generated script file but it will be returned from this function. This + feature is useful when you want only the command that would be generated + but you don't want it to be actually generated in the scipt file. + """ + if not suppress: + self.statements.append(stmt) + + return stmt + + + def set_variable(self, name, value, export=False, suppress=False): + if export: + export_keyword = 'export ' + else: + export_keyword = '' + + return self.verbatim( + '%s%s=%s' % (export_keyword, name, value), suppress + ) + + + def unset_variable(self, name, suppress=False): + return self.verbatim('unset %s' % name, suppress) + + + def finalise(self): + return '%s\n' % self.header + '\n'.join(self.statements) + '\n' + + +class BashScriptBuilder(ShellScriptBuilder): + def __init__(self, name = 'bash', login=False): + super().__init__(name, login) + if login: + self.header = '#!/bin/bash -l' + else: + self.header = '#!/bin/bash' diff --git a/reframe/core/systems.py b/reframe/core/systems.py new file mode 100644 index 0000000000..1634ec01e4 --- /dev/null +++ b/reframe/core/systems.py @@ -0,0 +1,109 @@ +import copy +import reframe.utility.os as os_ext + +from reframe.core.environments import * +from reframe.core.exceptions import ReframeError + +class SystemPartition: + name = NonWhitespaceField('name') + descr = StringField('descr') + scheduler = NonWhitespaceField('scheduler', allow_none=True) + access = TypedListField('access', str) + environs = TypedListField('environs', Environment) + resources = TypedDictField('resources', str, (list, str)) + local_env = TypedField('local_env', Environment, allow_none=True) + prefix = StringField('prefix') + stagedir = StringField('stagedir') + outputdir = StringField('outputdir') + logdir = StringField('logdir') + + def __init__(self, name): + self.name = name + self.descr = name + self.scheduler = None + self.access = [] + self.environs = [] + self.resources = {} + self.local_env = None + + + def get_resource(self, name, value): + """Instantiate managed resource `name' with `value'""" + ret = [] + for r in self.resources.get(name, []): + try: + args = { name : value } + ret.append(r.format(**args)) + except KeyError: + pass + + return ret + + + def environment(self, name): + for e in self.environs: + if e.name == name: + return e + + return None + + + def __eq__(self, other): + return other != None and \ + self.name == other.name and \ + self.scheduler == other.scheduler and \ + self.access == other.access and \ + self.environs == other.environs and \ + self.resources == other.resources and \ + self.local_env == other.local_env + + + def __ne__(self, other): + return not self.__eq__(other) + + + def __str__(self): + return self.name + + +class System: + """System configuration.""" + name = NonWhitespaceField('name') + descr = StringField('descr') + hostnames = TypedListField('hostnames', str) + partitions = TypedListField('partitions', SystemPartition) + + def __init__(self, name): + self.name = name + self.descr = name + self.hostnames = [] + self.partitions = [] + + + def partition(self, name): + """Retrieve partition with name""" + for p in self.partitions: + if p.name == name: + return p + + return None + + + def __eq__(self, other): + return other != None and \ + self.name == other.name and \ + self.hostnames == other.hostnames and \ + self.partitions == other.partitions + + + def __ne__(self, other): + return not self.__eq__(other) + + + def __str__(self): + ret = self.name + ' (partitions: [ ' + for p in self.partitions: + ret += str(p) + ' ' + + ret += '])' + return ret diff --git a/reframe/frontend/__init__.py b/reframe/frontend/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/reframe/frontend/cli.py b/reframe/frontend/cli.py new file mode 100644 index 0000000000..899d0a1706 --- /dev/null +++ b/reframe/frontend/cli.py @@ -0,0 +1,488 @@ +import argparse +import datetime +import os +import sys +import traceback +import reframe.utility.os as os_ext + +from reframe.core.environments import EnvironmentSnapshot +from reframe.core.exceptions import \ + ModuleError, RegressionFatalError, ReframeError +from reframe.core.modules import module_force_load, module_unload +from reframe.frontend.loader import \ + RegressionCheckLoader, SiteConfiguration, autodetect_system +from reframe.frontend.printer import Printer +from reframe.frontend.resources import ResourcesManager +from reframe.frontend.statistics import RegressionStats +from reframe.settings import settings +from reframe.utility.sandbox import Sandbox + + +def print_error(msg): + print('%s: %s' % (sys.argv[0], msg), file=sys.stderr) + + +def list_supported_systems(systems): + print('List of supported systems:', file=sys.stderr) + for s in systems: + print(' ', s) + + +def list_checks(checks): + print('List of matched checks') + print('======================') + for c in checks: + print(' * %s' % c) + + print('Found %d check(s).' % len(checks)) + + +def run_checks_partition(checks, options, partition, printer, stats): + """Run checks on partition.""" + + # Sandbox variables passed to setup + sandbox = Sandbox() + sandbox.system = partition + + # Prepare for running the tests + environ_save = EnvironmentSnapshot() + for check in checks: + if not options.skip_system_check and \ + not check.supports_system(sandbox.system.name): + printer.print_unformatted( + 'Skipping unsupported test %s...' % check.name) + continue + + stats.num_checks += 1 + if options.force_local: + check.local = True + + if not options.relax_performance_check: + check.strict_check = True + + for env in sandbox.system.environs: + # Add current environment to the sandbox + sandbox.environ = env + try: + if not options.skip_prgenv_check and \ + not check.supports_progenv(sandbox.environ.name): + printer.print_unformatted( + 'Skipping unsupported environment %s...' % + sandbox.environ.name) + continue + + stats.num_cases += 1 + printer.print_check_title(check, sandbox.environ) + printer.print_check_progress( + 'Setting up', check.setup, + system=sandbox.system, + environ=sandbox.environ, + account=options.account, + partition=options.partition, + reservation=options.reservation, + nodelist=options.nodelist, + exclude=options.exclude_nodes, + options=options.job_options + ) + printer.print_check_progress('Compiling', check.compile) + printer.print_check_progress('Submitting job', check.run) + printer.print_check_progress( + 'Waiting %s (id=%s)' % \ + ('process' if check.is_local() else 'job', + check.job.jobid if check.job else '-1'), check.wait) + + remove_stage_files = not options.keep_stage_files + success = True + if not options.skip_sanity_check and \ + not printer.print_check_progress('Checking sanity', + check.check_sanity, + expected_ret=True): + remove_stage_files = False + success = False + + if not options.skip_performance_check and \ + not printer.print_check_progress('Verifying performance', + check.check_performance, + expected_ret=True): + if check._logfile: + printer.print_unformatted( + 'Check log file: %s' % check._logfile + ) + + remove_stage_files = False + success = False + + printer.print_check_progress('Cleaning up', check.cleanup, + remove_files=remove_stage_files, + unload_env=False) + if success: + printer.print_check_success(check) + else: + stats.add_failure(check, env) + printer.print_check_failure(check) + + except (NotImplementedError, RegressionFatalError) as e: + # These are fatal; mark the failure and reraise them + stats.add_failure(check, env) + printer.print_check_failure(check) + raise + except ReframeError as e: + stats.add_failure(check, env) + printer.print_check_failure(check, str(e)) + print(check.current_partition.local_env) + print(check.current_environ) + except Exception as e: + stats.add_failure(check, env) + printer.print_check_failure(check, str(e)) + traceback.print_exc() + finally: + environ_save.load() + + +def run_checks(checks, system, options): + printer = Printer(colorize=options.colorize) + printer.print_sys_info(system) + printer.print_timestamp('start date') + stats = [] + + for part in system.partitions: + # Keep stats per partition + part_stats = RegressionStats() + if options.prgenv: + # Groom the environments of this partition + part.environs = [ + e for e in filter( + lambda e: e if e.name in options.prgenv else None, + part.environs + ) + ] + + printer.print_unformatted( + '>>>> Running regression on partition: %s' % part.name + ) + run_checks_partition(checks, options, part, printer, part_stats) + printer.print_separator() + stats.append((part.name, part_stats)) + + # Print summary of failed checks + success = True + for st in stats: + partname, part_stats = st + printer.print_unformatted('Stats for partition: %s' % partname) + printer.print_unformatted(part_stats) + if part_stats.num_fails != 0: + printer.print_unformatted(part_stats.details()) + success = False + + printer.print_timestamp('end date') + return success + + +def main(): + # Setup command line options + argparser = argparse.ArgumentParser() + output_options = argparser.add_argument_group( + 'Options controlling regression directories') + locate_options = argparser.add_argument_group('Options for locating checks') + select_options = argparser.add_argument_group( + 'Options for selecting checks') + action_options = argparser.add_argument_group( + 'Options controlling actions') + run_options = argparser.add_argument_group( + 'Options controlling execution of checks') + misc_options = argparser.add_argument_group('Miscellaneous options') + + argparser.add_argument('--version', action='version', + version=settings.version) + + # Output directory options + output_options.add_argument( + '--prefix', action='store', metavar='DIR', + help='Set regression prefix directory to DIR') + output_options.add_argument( + '-o', '--output', action='store', metavar='DIR', + help='Set regression output directory to DIR') + output_options.add_argument( + '-s', '--stage', action='store', metavar='DIR', + help='Set regression stage directory to DIR') + output_options.add_argument( + '--logdir', action='store', metavar='DIR', + help='Set regression log directory to DIR') + output_options.add_argument( + '--keep-stage-files', action='store_true', + help='Keep stage directory even if check is successful') + + # Check discovery options + locate_options.add_argument( + '-c', '--checkpath', action='append', metavar='DIR|FILE', + help='Search for checks in DIR or FILE') + locate_options.add_argument( + '-R', '--recursive', action='store_true', + help='Load checks recursively') + + # Select options + select_options.add_argument( + '-t', '--tag', action='append', default=[], + help='Select checks matching TAG') + select_options.add_argument( + '-n', '--name', action='append', dest='names', default=[], + metavar='NAME', help='Select checks with NAME') + select_options.add_argument( + '-x', '--exclude', action='append', dest='exclude_names', + metavar='NAME', default=[], help='Exclude checks with NAME') + select_options.add_argument( + '-p', '--prgenv', action='append', default=[], + help='Select tests for PRGENV programming environment only') + select_options.add_argument( + '--gpu-only', action='store_true', + help='Select only GPU tests') + select_options.add_argument( + '--cpu-only', action='store_true', + help='Select only CPU tests') + + # Action options + action_options.add_argument( + '-l', '--list', action='store_true', + help='list matched regression checks') + action_options.add_argument( + '-r', '--run', action='store_true', + help='Run regression with the selected checks') + + # Run options + run_options.add_argument( + '-A', '--account', action='store', + help='Use ACCOUNT for submitting jobs') + run_options.add_argument( + '-P', '--partition', action='store', metavar='PART', + help='Use PART for submitting jobs') + run_options.add_argument( + '--reservation', action='store', metavar='RES', + help='Use RES for submitting jobs') + run_options.add_argument( + '--nodelist', action='store', + help='Run checks on the selected list of nodes') + run_options.add_argument( + '--exclude-nodes', action='store', metavar='NODELIST', + help='Exclude the list of nodes from runnning checks') + run_options.add_argument( + '--job-option', action='append', metavar='OPT', + dest='job_options', default=[], + help='Pass OPT to job scheduler') + run_options.add_argument( + '--force-local', action='store_true', + help='Force local execution of checks') + run_options.add_argument( + '--skip-sanity-check', action='store_true', + help='Skip sanity checking') + run_options.add_argument( + '--skip-performance-check', action='store_true', + help='Skip performance checking') + run_options.add_argument( + '--relax-performance-check', action='store_true', + help='Relax performance checking if applicable') + run_options.add_argument( + '--skip-system-check', action='store_true', + help='Skip system check') + run_options.add_argument( + '--skip-prgenv-check', action='store_true', + help='Skip prog. environment check') + + + misc_options.add_argument( + '-m', '--module', action='append', default=[], + metavar='MOD', dest='user_modules', + help='Load module MOD before running the regression') + misc_options.add_argument( + '--nocolor', action='store_false', dest='colorize', default=True, + help='Disable coloring of output') + misc_options.add_argument( + '--notimestamp', action='store_false', dest='timestamp', default=True, + help='Disable timestamping when creating regression directories') + misc_options.add_argument( + '--timefmt', action='store', default='%FT%T', + help='Set timestamp format (default "%%FT%%T")') + misc_options.add_argument( + '--system', action='store', + help='Load SYSTEM configuration explicitly') + + + if len(sys.argv) == 1: + argparser.print_help() + sys.exit(1) + + # Parse command line + options = argparser.parse_args() + + # Load site configuration + site_config = SiteConfiguration() + site_config.load_from_dict(settings.site_configuration) + + # Setup the check loader + if options.checkpath: + load_path = [] + for d in options.checkpath: + if not os.path.exists(d): + print("%s: path `%s' does not exist. Skipping...\n" % + (argparser.prog, d)) + continue + + load_path.append(d) + + loader = RegressionCheckLoader(load_path, recurse=options.recursive) + else: + loader = RegressionCheckLoader( + load_path=settings.checks_path, + prefix=os.path.abspath( + os.path.join(os.path.dirname(__file__), '..', '..') + ), + recurse=settings.checks_path_recurse, + ) + + if options.system: + try: + sysname, sep, partname = options.system.partition(':') + system = site_config.systems[sysname] + if partname: + # Remove all partitions except partname + system.partitions = [ + p for p in filter( + lambda p: p if p.name == partname else None, + system.partitions + ) + ] + + if not system.partitions: + raise KeyError(options.system) + + except KeyError: + print_error("unknown system specified: `%s'" % options.system) + list_supported_systems(site_config.systems.values()) + sys.exit(1) + else: + # Try to autodetect system + system = autodetect_system(site_config) + if not system: + print_error("could not auto-detect system. Please specify " + "it manually using the `--system' option.") + list_supported_systems(site_config.systems.values()) + sys.exit(1) + + # Adjust system directories + if options.prefix: + # if prefix is set, reset all other directories + system.prefix = options.prefix + system.outputdir = None + system.stagedir = None + system.logdir = None + + if options.output: + system.outputdir = options.output + + if options.stage: + system.stagedir = options.stage + + if options.logdir: + system.logdir = options.logdir + + resources = ResourcesManager(prefix=system.prefix, + output_prefix=system.outputdir, + stage_prefix=system.stagedir, + log_prefix=system.logdir, + timestamp=options.timestamp, + timefmt=options.timefmt) + + # Print command line + print('Command line:', ' '.join(sys.argv)) + + # Print important paths + print('Regression paths') + print('================') + print(' Check prefix :', loader.prefix) + print('%03s Check search path :' % ('(R)' if loader.recurse else ''), + "'%s'" % ':'.join(loader.load_path)) + print(' Stage dir prefix :', resources.stage_prefix) + print(' Output dir prefix :', resources.output_prefix) + print(' Logging dir :', resources.log_prefix) + try: + # Locate and load checks + checks_found = loader.load_all(system=system, resources=resources) + + # Filter checks by name + checks_matched = filter( + lambda c: c if c.name not in options.exclude_names else None, + checks_found + ) + + if options.names: + checks_matched = filter( + lambda c: c if c.name in options.names else None, + checks_matched + ) + + # Filter checks by tags + user_tags = set(options.tag) + checks_matched = filter( + lambda c: c if user_tags.issubset(c.tags) else None, + checks_matched + ) + + # Filter checks by prgenv + if not options.skip_prgenv_check: + checks_matched = filter( + lambda c: c \ + if sum([ c.supports_progenv(p) + for p in options.prgenv ]) == len(options.prgenv) + else None, + checks_matched + ) + + # Filter checks further + if options.gpu_only and options.cpu_only: + print_error("options `--gpu-only' and `--cpu-only' " + "are mutually exclusive") + sys.exit(1) + + if options.gpu_only: + checks_matched = filter( + lambda c: c if c.num_gpus_per_node > 0 else None, + checks_matched + ) + elif options.cpu_only: + checks_matched = filter( + lambda c: c if c.num_gpus_per_node == 0 else None, + checks_matched + ) + + + checks_matched = [ c for c in checks_matched ] + + # Act on checks + + # Unload regression's module and load user-specified modules + module_unload(settings.module_name); + for m in options.user_modules: + try: + module_force_load(m) + except ModuleError: + print("Could not load module `%s': Skipping..." % m) + + success = True + if options.list: + # List matched checks + list_checks(list(checks_matched)) + elif options.run: + success = run_checks(checks_matched, system, options) + else: + print('No action specified. Exiting...') + print("Try `%s -h' for a list of available actions." % + argparser.prog) + + if not success: + sys.exit(1) + + sys.exit(0) + + except Exception as e: + print_error('fatal error: %s\n' % str(e)) + traceback.print_exc() + sys.exit(1) diff --git a/reframe/frontend/loader.py b/reframe/frontend/loader.py new file mode 100644 index 0000000000..b5ba867e8e --- /dev/null +++ b/reframe/frontend/loader.py @@ -0,0 +1,230 @@ +# +# Regression test loader +# + +import os +import logging +import sys +import reframe.utility.os as os_ext + +from importlib.machinery import SourceFileLoader +from reframe.core.environments import Environment, ProgEnvironment +from reframe.core.exceptions import ConfigurationError, ReframeError +from reframe.core.systems import System, SystemPartition +from reframe.core.fields import ScopedDict +from reframe.settings import settings + + +class RegressionCheckLoader: + def __init__(self, load_path, prefix = '', recurse = False): + self.load_path = load_path + self.prefix = prefix if prefix != None else '' + self.recurse = recurse + + + def _module_name(self, filename): + """Figure out a module name from filename. + + If filename is an absolute path, module name will the basename without + the extension. Otherwise, it will be the same as path with `/' replaced + by `.' and without the final file extension.""" + if os.path.isabs(filename): + return os.path.splitext(os.path.basename(filename))[0] + else: + return (os.path.splitext(filename)[0]).replace('/', '.') + + + def load_from_module(self, module, **check_args): + """Load user checks from module. + + This method tries to call the `_get_checks()` method of the user check + and validates its return value.""" + from reframe.core.pipeline import RegressionTest + + if hasattr(module, '_get_checks') and callable(module._get_checks): + try: + checks = [ c for c in module._get_checks(**check_args) + if isinstance(c, RegressionTest) ] + except TypeError: + # Guard against _get_checks() returning a non-iterable + checks = [] + else: + checks = [] + + return checks + + + def load_from_file(self, filename, **check_args): + module_name = self._module_name(filename) + try: + loader = SourceFileLoader(module_name, filename) + return self.load_from_module(loader.load_module(), **check_args) + except OSError as e: + raise ReframeError( + "Could not load module `%s' from file `%s': %s" % \ + (module_name, filename, e.strerror)) + + + def load_from_dir(self, dirname, recurse=False, **check_args): + checks = [] + for entry in os.scandir(dirname): + if recurse and entry.is_dir(): + checks.extend( + self.load_from_dir(entry.path, recurse, **check_args) + ) + + if entry.name.startswith('.') or \ + not entry.name.endswith('.py') or \ + not entry.is_file(): + continue + + checks.extend(self.load_from_file(entry.path, **check_args)) + + return checks + + + def load_all(self, **check_args): + """Load all checks in self.load_path. + + If a self.prefix exists, it will be prepended to each path.""" + checks = [] + for d in self.load_path: + d = os.path.join(self.prefix, d) + if not os.path.exists(d): + continue + if os.path.isdir(d): + checks.extend(self.load_from_dir(d, self.recurse, + **check_args)) + else: + checks.extend(self.load_from_file(d, **check_args)) + + return checks + + +class SiteConfiguration: + """Holds the configuration of systems and environments""" + def __init__(self): + self.systems = {} + + + def load_from_dict(self, site_config): + if not isinstance(site_config, dict): + raise ConfigurationError('site configuration is not a dict') + + sysconfig = site_config.get('systems', None) + envconfig = site_config.get('environments', None) + + if not sysconfig: + raise ConfigurationError('no entry for systems was found') + + if not envconfig: + raise ConfigurationError('no entry for environments was found') + + # Convert envconfig to a ScopedDict + try: + envconfig = ScopedDict(envconfig) + except TypeError: + raise ConfigurationError('environments configuration ' + 'is not properly formatted') + + def create_env(system, partition, name): + # Create an environment instance + try: + config = envconfig['%s:%s:%s' % (system, partition, name)] + except KeyError as e: + raise ConfigurationError( + "could not find a definition for `%s'" % name + ) + + if not isinstance(config, dict): + raise ConfigurationError( + "config for `%s' is not a dictionary" % name + ) + + try: + envtype = globals()[config['type']] + return envtype(name, **config) + except KeyError: + raise ConfigurationError("no type specified for `%s'" % name) + + + # Populate the systems directory + for sysname, config in sysconfig.items(): + if not isinstance(config, dict): + raise ConfigurationError( + 'system configuration is not a dictionary' + ) + + if not isinstance(config['partitions'], dict): + raise ConfigurationError('partitions must be a dictionary') + + system = System(sysname) + system.descr = config.get('descr', sysname) + system.hostnames = config.get('hostnames', []) + + # prefix must always be defined; the rest default to None, so as to + # be set from the ResourcesManager + system.prefix = config.get('prefix', '.') + system.stagedir = config.get('stagedir', None) + system.outputdir = config.get('outputdir', None) + system.logdir = config.get('logdir', None) + + # expand variables + if system.prefix: + system.prefix = os.path.expandvars(system.prefix) + + if system.stagedir: + system.stagedir = os.path.expandvars(system.stagedir) + + if system.outputdir: + system.outputdir = os.path.expandvars(system.outputdir) + + if system.logdir: + system.logdir = os.path.expandvars(system.logdir) + + for partname, partconfig in config.get('partitions', {}).items(): + if not isinstance(partconfig, dict): + raise ConfigurationError( + "partition `%s' not configured " + "as a dictionary" % partname + ) + + partition = SystemPartition(partname) + partition.descr = partconfig.get('descr', partname) + partition.scheduler = partconfig.get('scheduler', 'local') + partition.local_env = Environment( + name='__env_%s' % partname, + modules=partconfig.get('modules', []), + variables=partconfig.get('variables', {}) + ) + partition.environs = [ + create_env(sysname, partname, e) \ + for e in partconfig.get('environs', []) + ] + partition.access = partconfig.get('access', []) + partition.resources = partconfig.get('resources', {}) + system.partitions.append(partition) + + self.systems[sysname] = system + + +def autodetect_system(site_config): + """Auto-detect system""" + import re + import socket + + # Try to detect directly the cluster name from /etc/xthostname (Cray + # specific) + try: + hostname = os_ext.run_command('cat /etc/xthostname', check=True).stdout + except ReframeError: + # Try to figure it out with the standard method + hostname = socket.gethostname() + + # Go through the supported systems and try to match the hostname + for system in site_config.systems.values(): + for hostname_patt in system.hostnames: + if re.match(hostname_patt, hostname): + return system + + return None diff --git a/reframe/frontend/printer.py b/reframe/frontend/printer.py new file mode 100644 index 0000000000..1342d38b88 --- /dev/null +++ b/reframe/frontend/printer.py @@ -0,0 +1,130 @@ +import datetime +import os +import re +import sys + +from reframe.core.exceptions import ReframeError + +class Colorizer: + def colorize(string, foreground, background): + raise NotImplementedError('attempt to call an abstract method') + + +class AnsiColorizer(Colorizer): + escape_seq = '\033' + reset_term = '[0m' + + # Escape sequences for fore/background colors + fgcolor = '[3' + bgcolor = '[4' + + # color values + black = '0m' + red = '1m' + green = '2m' + yellow = '3m' + blue = '4m' + magenta = '5m' + cyan = '6m' + white = '7m' + default = '9m' + + def colorize(string, foreground, background = None): + return AnsiColorizer.escape_seq + \ + AnsiColorizer.fgcolor + foreground + string + \ + AnsiColorizer.escape_seq + AnsiColorizer.reset_term + + +class Printer: + def __init__(self, colorize = True): + self.ostream = sys.stdout + self.linefill = 77 + self.status_msg_fill = 10 + self.colorize = colorize + + def print_sys_info(self, system): + from socket import gethostname + self._print('Regression suite started by %s on %s' % + (os.environ['USER'], gethostname())) + self._print('Using configuration for system: %s' % system.name) + + + def print_separator(self): + self._print('=' * self.linefill) + + + def print_timestamp(self, prefix=''): + self._print('===> %s %s' % + (prefix, datetime.datetime.today().strftime('%c %Z'))) + + + def print_check_title(self, check, environ): + self._print('Test: %s for %s' % (check.descr, environ.name)) + self.print_separator() + + + def print_check_progress(self, msg, op, expected_ret = None, **op_args): + try: + msg = ' | %s ...' % msg + self._print(msg, end='', flush=True) + + success = False + ret = op(**op_args) + if ret == expected_ret: + success = True + + except Exception: + ret = None + raise + finally: + if success: + color = AnsiColorizer.green + status_msg = 'OK' + else: + color = AnsiColorizer.red + status_msg = 'FAILED' + + self._print_result_line(None, status_msg, color, len(msg)) + + return ret + + + def print_unformatted(self, msg): + self._print(msg) + + + def print_check_success(self, check): + self._print_result_line(check.descr, 'PASSED', AnsiColorizer.green) + + + def print_check_failure(self, check, msg = None): + self._print_result_line(check.descr, 'FAILED', AnsiColorizer.red) + # print out also the maintainers of the test + self._print('| Please contact: %s' % + (check.maintainers if check.maintainers else + 'No maintainers specified!')) + self._print("Check's files are left in `%s'" % check.stagedir) + if msg: + self._print('More information: %s' % msg) + + + def _print_result_line(self, status_msg, result_msg, result_color, + status_len=0): + if status_msg: + msg = '| Result: %s' % status_msg + status_len = len(msg) + self._print(msg, end='') + + rem_fill = self.linefill - status_len + msg = ('[ %s ]' % result_msg).center(self.status_msg_fill) + if result_color and self.colorize: + colored_msg = msg.replace( + result_msg, AnsiColorizer.colorize(result_msg, result_color)) + rem_fill = rem_fill + len(colored_msg) - len(msg) + msg = colored_msg + + self._print(msg.rjust(rem_fill)) + + + def _print(self, msg, **print_opts): + print(msg, file=self.ostream, **print_opts) diff --git a/reframe/frontend/resources.py b/reframe/frontend/resources.py new file mode 100644 index 0000000000..b41b1fcd8b --- /dev/null +++ b/reframe/frontend/resources.py @@ -0,0 +1,54 @@ +# +# Regression resources management +# + +import os + +from datetime import datetime +from reframe.settings import settings + +class ResourcesManager: + def __init__(self, prefix = '.', output_prefix = None, stage_prefix = None, + log_prefix = None, timestamp = False, timefmt = '%FT%T'): + + # Get the timestamp + time = datetime.now().strftime(timefmt) if timestamp else '' + + self.prefix = os.path.abspath(prefix) + if output_prefix: + self.output_prefix = os.path.join( + os.path.abspath(output_prefix), time + ) + else: + self.output_prefix = os.path.join(self.prefix, 'output', time) + + if stage_prefix: + self.stage_prefix = os.path.join( + os.path.abspath(stage_prefix), time + ) + else: + self.stage_prefix = os.path.join(self.prefix, 'stage', time) + + # regression logs + if not log_prefix: + self.log_prefix = os.path.join(self.prefix, 'logs') + else: + self.log_prefix = os.path.abspath(log_prefix) + + + def _makedir(self, *dirs): + ret = os.path.join(*dirs) + os.makedirs(ret, exist_ok=True) + return ret + + + def stagedir(self, *dirs): + return self._makedir(self.stage_prefix, *dirs) + + + def outputdir(self, *dirs): + return self._makedir(self.output_prefix, *dirs) + + + def logdir(self, *dirs): + return self._makedir(self.log_prefix, *dirs) diff --git a/reframe/frontend/statistics.py b/reframe/frontend/statistics.py new file mode 100644 index 0000000000..b3420dbfc8 --- /dev/null +++ b/reframe/frontend/statistics.py @@ -0,0 +1,40 @@ +import copy + +class CheckFailureInfo: + def __init__(self, check, env): + self.check_name = check.name + self.check_stagedir = check.stagedir + self.prgenv = env.name + + +class RegressionStats: + def __init__(self): + self.num_checks = 0 + self.num_fails = 0 + self.num_cases = 0 + self.failed_info = [] + + + def add_failure(self, check, env): + self.num_fails += 1 + self.failed_info.append(CheckFailureInfo(check, env)) + + + def details(self): + lines = [ ' | Summary of failed tests' ] + for fail in self.failed_info: + lines += [ + " * %s failed with `%s'" % (fail.check_name, fail.prgenv), + " Staged in `%s'" % fail.check_stagedir + ] + + return '\n'.join(lines) + + + def summary(self): + return ' | Ran %d case(s) of %d supported check(s) (%d failure(s))' % \ + (self.num_cases, self.num_checks, self.num_fails) + + + def __str__(self): + return self.summary() diff --git a/reframe/settings.py b/reframe/settings.py new file mode 100644 index 0000000000..8405c2f44e --- /dev/null +++ b/reframe/settings.py @@ -0,0 +1,79 @@ +# +# Regression settings +# + +import os +from datetime import datetime + +from reframe.core.fields import ReadOnlyField + +class RegressionSettings: + version = ReadOnlyField('2.2') + module_name = ReadOnlyField('PyRegression') + job_state_poll_intervals = ReadOnlyField([ 1, 2, 3 ]) + job_init_poll_intervals = ReadOnlyField([ 1 ]) + job_init_poll_max_tries = ReadOnlyField(30) + job_submit_timeout = ReadOnlyField(60) + + prefix_apps = ReadOnlyField('/apps/common/regression/resources') + checks_path = ReadOnlyField([ 'checks/' ]) + checks_path_recurse = ReadOnlyField(True) + + site_configuration = ReadOnlyField({ + 'systems' : { + # Generic system used for cli unit tests + 'generic' : { + 'descr' : 'Generic example system', + 'partitions' : { + 'login' : { + 'scheduler' : 'local', + 'modules' : [], + 'access' : [], + 'environs' : [ 'builtin-gcc' ], + 'descr' : 'Login nodes' + } + } + } + }, + + 'environments' : { + '*' : { + 'PrgEnv-cray' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-cray' ], + }, + + 'PrgEnv-gnu' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-gnu' ], + }, + + 'PrgEnv-intel' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-intel' ], + }, + + 'PrgEnv-pgi' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-pgi' ], + }, + + 'builtin' : { + 'type' : 'ProgEnvironment', + 'cc' : 'cc', + 'cxx' : '', + 'ftn' : '', + }, + + 'builtin-gcc' : { + 'type' : 'ProgEnvironment', + 'cc' : 'gcc', + 'cxx' : 'g++', + 'ftn' : 'gfortran', + } + } + } + }) + + +settings = RegressionSettings() diff --git a/reframe/tools/__init__.py b/reframe/tools/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/reframe/utility/__init__.py b/reframe/utility/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/reframe/utility/functions.py b/reframe/utility/functions.py new file mode 100644 index 0000000000..55cfe282ac --- /dev/null +++ b/reframe/utility/functions.py @@ -0,0 +1,55 @@ +# +# reframe.utility.functions -- utility functions +# + +from reframe.core.exceptions import ReframeError + +def _expect_interval(val, interval, valdescr=None): + lower, upper = interval + if val < lower or val > upper: + if not valdescr: + valdescr = 'value' + + raise ReframeError('%s (%s) not in [%s,%s]' % + (valdescr, val, lower, upper)) + + +def _bound(refval, thres): + # Upper/lower bounds computation is common, since lower bounds are negative + return (refval + abs(refval)*thres) if refval else thres + + +def standard_threshold(value, reference, logger = None): + try: + refval, thres_lower, thres_upper = reference + except (ValueError, TypeError): + raise ReframeError('Improper reference value') + + if logger: + logger.info('value: %s, reference: %s' % (str(value), reference)) + + # sanity checking of user input + if refval == None: + raise ReframeError( + 'No reference value specified for calculating tolerance') + + if thres_lower == None and thres_upper == None: + return True + + if thres_lower == None: + _expect_interval(thres_upper, (0, 1), 'reference upper threshold') + return value <= _bound(refval, thres_upper) + + if thres_upper == None: + _expect_interval(thres_lower, (-1, 0), 'reference lower threshold') + return value >= _bound(refval, thres_lower) + + _expect_interval(thres_upper, ( 0, 1), 'reference upper threshold') + _expect_interval(thres_lower, (-1, 0), 'reference lower threshold') + + return value >= _bound(refval, thres_lower) and \ + value <= _bound(refval, thres_upper) + + +def always_true(value, reference, **kwargs): + return True diff --git a/reframe/utility/os.py b/reframe/utility/os.py new file mode 100644 index 0000000000..a7e74727e7 --- /dev/null +++ b/reframe/utility/os.py @@ -0,0 +1,93 @@ +# +# OS and shell utility functions +# + +import os +import re +import shlex +import shutil +import subprocess + +from reframe.core.exceptions import * + +def run_command(cmd, check=False, timeout=None): + try: + return subprocess.run(shlex.split(cmd), + stdout=subprocess.PIPE, + stderr=subprocess.PIPE, + universal_newlines=True, + timeout=timeout, + check=check) + except subprocess.CalledProcessError as e: + raise CommandError(command = e.cmd, + stdout = e.stdout, + stderr = e.stderr, + exitcode = e.returncode) + + except subprocess.TimeoutExpired as e: + raise CommandError(command = e.cmd, + stdout = e.stdout, + stderr = e.stderr, + exitcode = None, + timeout = e.timeout) + + +def grep_command_output(cmd, pattern, where = 'stdout'): + completed = subprocess.run(shlex.split(cmd), + stdout=subprocess.PIPE, + stderr=subprocess.PIPE, + universal_newlines=True) + if where == 'stdout': + outlist = [ completed.stdout ] + elif where == 'stderr': + outlist = [ completed.stderr ] + else: + outlist = [ completed.stdout, completed.stderr ] + + for out in outlist: + if re.search(pattern, out, re.MULTILINE): + return True + + return False + + +def run_command_async(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, bufsize=1): + return subprocess.Popen(args=shlex.split(cmd), + stdout=stdout, + stderr=stderr, + universal_newlines=True, + bufsize=bufsize) + + +def copytree(src, dst, symlinks=False, ignore=None, copy_function=shutil.copy2, + ignore_dangling_symlinks=False): + """ + Same as shutil.copytree() but valid also if 'dst' exists, in which case it + will first remove it and then call the standard shutil.copytree() + """ + if os.path.exists(dst): + shutil.rmtree(dst) + + shutil.copytree(src, dst, symlinks, ignore, copy_function, + ignore_dangling_symlinks) + + +def inpath(entry, pathvar): + """Check if entry is in pathvar. pathvar is a string of the form + 'entry1:entry2:entry3' + """ + return entry in set(pathvar.split(':')) + + +def subdirs(dirname, recurse=False): + """Returns a list of dirname + its subdirectories. If recurse is True, + recursion is performed in pre-order. + """ + dirs = [] + if os.path.isdir(dirname): + dirs.append(dirname) + for entry in os.scandir(dirname): + if recurse and entry.is_dir(): + dirs.extend(subdirs(entry.path, recurse)) + + return dirs diff --git a/reframe/utility/parsers.py b/reframe/utility/parsers.py new file mode 100644 index 0000000000..9856341408 --- /dev/null +++ b/reframe/utility/parsers.py @@ -0,0 +1,239 @@ +# +# regression/parsers.py -- Stateful parsers for parsing performance and/or +# sanity patterns output +# + +from reframe.utility.functions import always_true + + +class StatefulParser: + """Basic stateful parser""" + def __init__(self, callback=None): + """Create a basic StatefulParser + + callback -- callable to be called when matching criteria are met + (default None, which is equivalent to reframe.utility.always_true)""" + self.is_on = False + self.callback = callback if callback != None else always_true + + + def on(self, **kwargs): + """Switch on the parser""" + self.is_on = True + return True + + + def off(self, **kwargs): + """Switch off the parser""" + self.is_on = False + return True + + + def match(self, value, reference, **kwargs): + """To be called when a match is found""" + if self.is_on: + return self._match(value, reference, **kwargs) + else: + return False + + + def match_eof(self, **kwargs): + """To be called at the end of an perf. or sanity input file""" + self.clear() + return True + + + def _match(self, value, reference, **kwargs): + """The actual state changing function. + + It is only called when the parser is on.""" + return self.callback(value, reference, **kwargs) + + + def clear(self, **kwargs): + """Clear the parser state.""" + self.is_on = False + + +class SingleOccurrenceParser(StatefulParser): + """Parser for checking for the nth occurrence of a match""" + def __init__(self, nth_occurrence, callback=None): + super().__init__(callback) + self.count = 0 + self.nth_occurrence = nth_occurrence + + + def _match(self, value, reference, **kwargs): + self.count += 1 + if self.count == self.nth_occurrence: + return super()._match(value, reference, **kwargs) + else: + return False + + + def clear(self, **kwargs): + super().clear() + self.count = 0 + + +class CounterParser(StatefulParser): + """Parser for counting the occurrences of a match""" + + def __init__(self, num_matches, exact=False, callback=None): + """Creates a new CounterParser + + Keyword arguments: + num_matches -- number of matches to require at least + exact -- require exactly num_matches (default=False) + (default None, which is equivalent to reframe.utility.always_true)""" + + super().__init__(callback) + self.count = 0 + self.last_match = None + self.num_matches = num_matches + self.exact = exact + + + def _match(self, value, reference, **kwargs): + self.count += 1 + if self.num_matches < 0: + self.last_match = (value, reference) + return True + else: + return self.count == self.num_matches and \ + self.callback(value, reference, **kwargs) + + + def match_eof(self, **kwargs): + if self.num_matches < 0: + retvalue = self.callback(*self.last_match, **kwargs) \ + if self.last_match != None else True + else: + retvalue = self.count == self.num_matches if self.exact else True + + super().match_eof() + return retvalue + + + def clear(self, **kwargs): + super().clear() + self.count = 0 + self.last_match = None + + +class UniqueOccurrencesParser(StatefulParser): + """Parser for counting the unique occurrences of the values associated + with a match""" + def __init__(self, num_matches, callback=None): + super().__init__(callback) + self.num_matches = num_matches + self.matched = set() + + + def _match(self, value, reference, **kwargs): + self.matched.add((value, reference)) + return True + + + def match_eof(self, **kwargs): + retvalue = True + if len(self.matched) != self.num_matches: + retvalue = False + + for match in self.matched: + if not self.callback(*match, **kwargs): + retvalue = False + + super().match_eof() + return retvalue + + + def clear(self, **kwargs): + super().clear() + self.matched.clear() + + +class ReductionParser(StatefulParser): + """Abstact parser for implementing reduction operations""" + + def __init__(self, callback=None): + super().__init__(callback) + self.value = None + self.reference = None + + + def _match(self, value, reference, **kwargs): + if self.value == None: + self.value = value + else: + self._apply_operator(value) + + self.reference = reference + return True + + + def _apply_operator(self, value): + """The reduction operator + + To be implemented by subclasses""" + raise NotImplementedError('attempt to call an abstract method') + + + def match_eof(self, **kwargs): + if self.value == None: + return True + + retvalue = self.callback(self.value, self.reference, **kwargs) + super().match_eof() + return retvalue + + + def clear(self, **kwargs): + super().clear() + self.value = None + self.reference = None + + +class MaxParser(ReductionParser): + def _apply_operator(self, value): + self.value = max([self.value, value]) + + +class MinParser(ReductionParser): + def _apply_operator(self, value): + self.value = min([self.value, value]) + + +class SumParser(ReductionParser): + def _apply_operator(self, value): + self.value += value + + +class AverageParser(ReductionParser): + def __init__(self, callback=None): + super().__init__(callback) + self.count = 0 + + + def _match(self, value, reference, **kwargs): + self.count += 1 + return super()._match(value, reference, **kwargs) + + + def _apply_operator(self, value): + self.value += value + + + def match_eof(self, **kwargs): + if self.value == None: + return True + + retvalue = self.callback(self.value / self.count, + self.reference, **kwargs) + super().match_eof() + return retvalue + + + def clear(self, **kwargs): + super().clear() + self.count = 0 diff --git a/reframe/utility/sandbox.py b/reframe/utility/sandbox.py new file mode 100644 index 0000000000..179139bcfc --- /dev/null +++ b/reframe/utility/sandbox.py @@ -0,0 +1,8 @@ +from reframe.core.fields import CopyOnWriteField + +class Sandbox(object): + """ + Sandbox class for manipulating shared resources + """ + environ = CopyOnWriteField('environ') + system = CopyOnWriteField('system') diff --git a/test_reframe.py b/test_reframe.py new file mode 100755 index 0000000000..9c5bc40c44 --- /dev/null +++ b/test_reframe.py @@ -0,0 +1,6 @@ +#!/usr/bin/env python + +import nose + +if __name__ == '__main__': + nose.main() diff --git a/unittests/__init__.py b/unittests/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/unittests/fixtures.py b/unittests/fixtures.py new file mode 100644 index 0000000000..4e06b58eef --- /dev/null +++ b/unittests/fixtures.py @@ -0,0 +1,106 @@ +# +# unittests/fixtures.py -- Fixtures used in multiple unit tests +# +import os + +from reframe.frontend.loader import autodetect_system, SiteConfiguration +from reframe.settings import settings + +TEST_RESOURCES = os.path.join(os.path.dirname(os.path.realpath(__file__)), + 'resources') +TEST_MODULES = os.path.join(os.path.dirname(os.path.realpath(__file__)), + 'modules') +TEST_SITE_CONFIG = { + 'systems' : { + 'testsys' : { + 'descr' : 'Fake system for unit tests', + 'hostnames' : [ 'testsys' ], + 'prefix' : '/foo/bar', + 'partitions' : { + 'login' : { + 'scheduler' : 'local', + 'modules' : [], + 'access' : [], + 'resources' : {}, + 'environs' : [ 'PrgEnv-cray', 'PrgEnv-gnu', 'builtin-gcc' ], + 'descr' : 'Login nodes' + }, + + 'gpu' : { + 'scheduler' : 'nativeslurm', + 'modules' : [], + 'resources' : { + 'num_gpus_per_node' : [ + '--gres=gpu:{num_gpus_per_node}' + ], + }, + 'access' : [], + 'environs' : [ 'PrgEnv-gnu', 'builtin-gcc' ], + 'descr' : 'GPU partition', + } + } + } + }, + + 'environments' : { + 'testsys:login' : { + 'PrgEnv-gnu' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-gnu' ], + 'cc' : 'gcc', + 'cxx' : 'g++', + 'ftn' : 'gfortran', + }, + }, + '*' : { + 'PrgEnv-gnu' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-gnu' ], + }, + + 'PrgEnv-cray' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-cray' ], + }, + + 'builtin-gcc' : { + 'type' : 'ProgEnvironment', + 'cc' : 'gcc', + 'cxx' : 'g++', + 'ftn' : 'gfortran', + } + } + } +} + + + +def force_remove_file(filename): + try: + os.remove(filename) + except FileNotFoundError: + pass + +def guess_system(): + site_config = SiteConfiguration() + site_config.load_from_dict(settings.site_configuration) + return autodetect_system(site_config) + + +def system_with_scheduler(sched_type): + """Retrieve a partition from the current system with a specific scheduler. + + If sched_type == None, the first partition encountered with a non-local + scheduler will be returned.""" + system = guess_system() + if not system: + return None + + for p in system.partitions: + if sched_type == None and p.scheduler != 'local': + return p + + if p.scheduler == sched_type: + return p + + return None diff --git a/unittests/modules/testmod_bar b/unittests/modules/testmod_bar new file mode 100644 index 0000000000..2ded5cd240 --- /dev/null +++ b/unittests/modules/testmod_bar @@ -0,0 +1,12 @@ +#%Module +proc ModulesHelp { } { + Helper module for PyRegression unit tests +} + +module-whatis { Helper module for PyRegression unit tests } + +conflict testmod_bar +conflict testmod_foo +conflict testmod_boo + +setenv TESTMOD_BAR "BAR" diff --git a/unittests/modules/testmod_boo b/unittests/modules/testmod_boo new file mode 100644 index 0000000000..c43923dd93 --- /dev/null +++ b/unittests/modules/testmod_boo @@ -0,0 +1,11 @@ +#%Module +proc ModulesHelp { } { + Helper module for PyRegression unit tests +} + +module-whatis { Helper module for PyRegression unit tests } + +conflict testmod_boo +conflict testmod_bar + +setenv TESTMOD_BOO "BOO" diff --git a/unittests/modules/testmod_foo b/unittests/modules/testmod_foo new file mode 100644 index 0000000000..42514bfb97 --- /dev/null +++ b/unittests/modules/testmod_foo @@ -0,0 +1,11 @@ +#%Module +proc ModulesHelp { } { + Helper module for PyRegression unit tests +} + +module-whatis { Helper module for PyRegression unit tests } + +conflict testmod_foo +conflict testmod_bar + +setenv TESTMOD_FOO "FOO" diff --git a/unittests/resources/badchecks/invalid_check.py b/unittests/resources/badchecks/invalid_check.py new file mode 100644 index 0000000000..442c138a06 --- /dev/null +++ b/unittests/resources/badchecks/invalid_check.py @@ -0,0 +1,16 @@ +import os + +from reframe.core.pipeline import RegressionTest + + +class EmptyTest(RegressionTest): + def __init__(self, **kwargs): + super().__init__('emptycheck', os.path.dirname(__file__), **kwargs) + + +class InvalidTest: + def __init__(self, **kwargs): + pass + +def _get_checks(**kwargs): + return [ EmptyTest(**kwargs), InvalidTest(**kwargs) ] diff --git a/unittests/resources/badchecks/invalid_entry.py b/unittests/resources/badchecks/invalid_entry.py new file mode 100644 index 0000000000..7548806943 --- /dev/null +++ b/unittests/resources/badchecks/invalid_entry.py @@ -0,0 +1 @@ +_get_checks = 'foo' diff --git a/unittests/resources/badchecks/invalid_iterable.py b/unittests/resources/badchecks/invalid_iterable.py new file mode 100644 index 0000000000..b4ec22b734 --- /dev/null +++ b/unittests/resources/badchecks/invalid_iterable.py @@ -0,0 +1,2 @@ +def _get_checks(**kwargs): + return 'foo' diff --git a/unittests/resources/badchecks/invalid_return.py b/unittests/resources/badchecks/invalid_return.py new file mode 100644 index 0000000000..4e9e020b9c --- /dev/null +++ b/unittests/resources/badchecks/invalid_return.py @@ -0,0 +1,2 @@ +def _get_checks(**kwargs): + return 123 diff --git a/unittests/resources/badchecks/noentry.py b/unittests/resources/badchecks/noentry.py new file mode 100644 index 0000000000..efc30eac4a --- /dev/null +++ b/unittests/resources/badchecks/noentry.py @@ -0,0 +1,7 @@ +import os + +from reframe.core.pipeline import RegressionTest + +class EmptyTest(RegressionTest): + def __init__(self, **kwargs): + super().__init__('emptycheck', os.path.dirname(__file__), **kwargs) diff --git a/unittests/resources/emptycheck.py b/unittests/resources/emptycheck.py new file mode 100644 index 0000000000..57b65595c5 --- /dev/null +++ b/unittests/resources/emptycheck.py @@ -0,0 +1,12 @@ +import os + +from reframe.core.pipeline import RegressionTest + + +class EmptyTest(RegressionTest): + def __init__(self, **kwargs): + super().__init__('emptycheck', os.path.dirname(__file__), **kwargs) + + +def _get_checks(**kwargs): + return [ EmptyTest(**kwargs) ] diff --git a/unittests/resources/frontend_checks.py b/unittests/resources/frontend_checks.py new file mode 100644 index 0000000000..294c6b0b21 --- /dev/null +++ b/unittests/resources/frontend_checks.py @@ -0,0 +1,98 @@ +# +# Special checks for testing the front-end +# + +import re + +from reframe.core.pipeline import RunOnlyRegressionTest +from reframe.core.environments import * +from reframe.core.exceptions import ReframeError, RegressionFatalError + + +class BaseFrontendCheck(RunOnlyRegressionTest): + def __init__(self, name, **kwargs): + super().__init__(name, os.path.dirname(__file__), **kwargs) + self.local = True + self.executable = 'echo hello' + self.sanity_patterns = { + '-' : { 'hello' : [] } + } + self.tags = { self.name } + self.maintainers = [ 'VK' ] + + +class BadSetupCheck(BaseFrontendCheck): + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + + + def setup(self, system, environ, **job_opts): + super().setup(system, environ, **job_opts) + raise ReframeError('Setup failure') + + +class NoSystemCheck(BaseFrontendCheck): + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + self.valid_prog_environs = [ '*' ] + + +class NoPrgEnvCheck(BaseFrontendCheck): + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + self.valid_systems = [ '*' ] + + +class SanityFailureCheck(BaseFrontendCheck): + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + self.sanity_patterns = { + '-' : { 'foo' : [] } + } + + +class PerformanceFailureCheck(BaseFrontendCheck): + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + self.perf_patterns = { + '-' : { + '(?P\S+)' : [ + ('match', str, + lambda reference, value, **kwargs: value == reference) + ] + } + } + + self.reference = { + '*' : { + 'match' : 'foo' + } + } + + +class CustomPerformanceFailureCheck(BaseFrontendCheck): + """Simulate a performance check that ignores completely logging""" + def __init__(self, **kwargs): + super().__init__(type(self).__name__, **kwargs) + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + + + def check_performance(self): + return False + + +def _get_checks(**kwargs): + return [ BadSetupCheck(**kwargs), + NoSystemCheck(**kwargs), + NoPrgEnvCheck(**kwargs), + SanityFailureCheck(**kwargs), + PerformanceFailureCheck(**kwargs), + CustomPerformanceFailureCheck(**kwargs), ] diff --git a/unittests/resources/hellocheck.py b/unittests/resources/hellocheck.py new file mode 100644 index 0000000000..9f66bc2e12 --- /dev/null +++ b/unittests/resources/hellocheck.py @@ -0,0 +1,23 @@ +import re + +from reframe.core.pipeline import RegressionTest +from reframe.core.environments import * + +class HelloTest(RegressionTest): + def __init__(self, **kwargs): + super().__init__('hellocheck', os.path.dirname(__file__), **kwargs) + self.descr = 'C Hello World test' + + # All available systems are supported + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + self.sourcepath = 'hello.c' + self.tags = { 'foo', 'bar' } + self.sanity_patterns = { + '-' : { 'Hello, World\!' : [] } + } + self.maintainers = [ 'VK' ] + + +def _get_checks(**kwargs): + return [ HelloTest(**kwargs) ] diff --git a/unittests/resources/hellocheck_make.py b/unittests/resources/hellocheck_make.py new file mode 100644 index 0000000000..bc42049660 --- /dev/null +++ b/unittests/resources/hellocheck_make.py @@ -0,0 +1,31 @@ +import re + +from reframe.core.pipeline import RegressionTest +from reframe.core.environments import * + +class HelloMakeTest(RegressionTest): + def __init__(self, **kwargs): + super().__init__('hellocheck_make', os.path.dirname(__file__), **kwargs) + self.descr = 'C++ Hello World test' + + # All available systems are supported + self.valid_systems = [ '*' ] + self.valid_prog_environs = [ '*' ] + self.sourcepath = '' + self.executable = './hello_cpp' + self.keep_files = [ 'hello_cpp' ] + self.tags = { 'foo', 'bar' } + self.sanity_patterns = { + '-' : { 'Hello, World\!' : [] } + } + self.maintainers = [ 'VK' ] + + + def compile(self): + self.current_environ.cflags = '-O3' + self.current_environ.cxxflags = '-O3' + super().compile(makefile='Makefile.nofort') + + +def _get_checks(**kwargs): + return [ HelloMakeTest(**kwargs) ] diff --git a/unittests/resources/src/Makefile b/unittests/resources/src/Makefile new file mode 100644 index 0000000000..eae49c24c0 --- /dev/null +++ b/unittests/resources/src/Makefile @@ -0,0 +1,17 @@ +.PHONY: all clean + +PROGRAMS = hello_c hello_cpp hello_fort + +all: $(PROGRAMS) + +hello_c: hello.c + $(CC) $(CFLAGS) -o $@ $< + +hello_cpp: hello.cpp + $(CXX) $(CXXFLAGS) -o $@ $< + +hello_fort: hello.f90 + $(FC) $(FFLAGS) -o $@ $< + +clean: + /bin/rm -f $(PROGRAMS) diff --git a/unittests/resources/src/Makefile.nofort b/unittests/resources/src/Makefile.nofort new file mode 100644 index 0000000000..3e6dbe4bc3 --- /dev/null +++ b/unittests/resources/src/Makefile.nofort @@ -0,0 +1,14 @@ +.PHONY: all clean + +PROGRAMS = hello_c hello_cpp + +all: $(PROGRAMS) + +hello_c: hello.c + $(CC) $(CFLAGS) -o $@ $< + +hello_cpp: hello.cpp + $(CXX) $(CXXFLAGS) -o $@ $< + +clean: + /bin/rm -f $(PROGRAMS) diff --git a/unittests/resources/src/compiler_failure.c b/unittests/resources/src/compiler_failure.c new file mode 100644 index 0000000000..0c59ed8b17 --- /dev/null +++ b/unittests/resources/src/compiler_failure.c @@ -0,0 +1,4 @@ +int main() +{ + return i+1; +} \ No newline at end of file diff --git a/unittests/resources/src/compiler_warning.c b/unittests/resources/src/compiler_warning.c new file mode 100644 index 0000000000..a1897a4601 --- /dev/null +++ b/unittests/resources/src/compiler_warning.c @@ -0,0 +1,7 @@ +int foo() {}; + + +int main() +{ + return 0; +} \ No newline at end of file diff --git a/unittests/resources/src/hello.c b/unittests/resources/src/hello.c new file mode 100644 index 0000000000..7d38eaf794 --- /dev/null +++ b/unittests/resources/src/hello.c @@ -0,0 +1,7 @@ +#include + +int main() +{ + printf("Hello, World!\n"); + return 0; +} diff --git a/unittests/resources/src/hello.cpp b/unittests/resources/src/hello.cpp new file mode 100644 index 0000000000..57c83360c8 --- /dev/null +++ b/unittests/resources/src/hello.cpp @@ -0,0 +1,7 @@ +#include + +int main() +{ + std::cout << "Hello, World!\n"; + return 0; +} diff --git a/unittests/resources/src/hello.f90 b/unittests/resources/src/hello.f90 new file mode 100644 index 0000000000..713cc2f878 --- /dev/null +++ b/unittests/resources/src/hello.f90 @@ -0,0 +1,3 @@ +program HelloWorld + write(*,*) "Hello, World!" +end program HelloWorld diff --git a/unittests/resources/src/hello.sh b/unittests/resources/src/hello.sh new file mode 100755 index 0000000000..fbb0a54825 --- /dev/null +++ b/unittests/resources/src/hello.sh @@ -0,0 +1,3 @@ +#!/bin/bash + +echo $* diff --git a/unittests/test_cli.py b/unittests/test_cli.py new file mode 100644 index 0000000000..627048fb97 --- /dev/null +++ b/unittests/test_cli.py @@ -0,0 +1,213 @@ +import os +import re +import shutil +import stat + +import unittest +import tempfile + +import reframe.utility.os as os_ext + +from reframe.frontend.loader import SiteConfiguration, autodetect_system +from unittests.fixtures import system_with_scheduler + +class TestFrontend(unittest.TestCase): + def setUp(self): + self.prefix = tempfile.mkdtemp(dir='unittests') + self.stagedir = os.path.join(self.prefix, 'stage') + self.outputdir = os.path.join(self.prefix, 'output') + self.logdir = os.path.join(self.prefix, 'logs') + self.python = 'python' + self.executable = 'reframe.py' + self.sysopt = 'generic:login' + self.checkfile = 'unittests/resources/hellocheck.py' + self.prgenv = 'builtin-gcc' + self.cmdstr = '{python} {executable} {checkopt} ' \ + '-o {outputdir} -s {stagedir} ' \ + '--logdir {logdir} {prgenvopt} ' \ + '--notimestamp --nocolor {action} ' \ + '{sysopt} {local} {options}' + self.options = '' + self.action = '-r' + self.local = True + + # needed for enabling/disabling tests based on the current system + self.system = autodetect_system(SiteConfiguration()) + + + def _invocation_cmd(self): + return self.cmdstr.format( + python = self.python, + executable = self.executable, + checkopt = ('-c %s' % self.checkfile) if self.checkfile else '', + outputdir = self.outputdir, + stagedir = self.stagedir, + logdir = self.logdir, + prgenvopt = ('-p %s' % self.prgenv) if self.prgenv else '', + action = self.action, + local = '--force-local' if self.local else '', + options = ' '.join(self.options), + sysopt = ('--system %s' % self.sysopt) if self.sysopt else '' + ) + + + def _stage_exists(self, check_name, partitions, prgenv_name): + for p in partitions: + if not os.path.exists(os.path.join( + self.stagedir, p, check_name, prgenv_name)): + return False + + return True + + + def _perflog_exists(self, check_name, partitions): + for p in partitions: + logfile = os.path.join(self.logdir, p, check_name + '.log') + if not os.path.exists(logfile): + return False + + return True + + + def test_unsupported_python(self): + # The framework must make sure that an informative message is printed in + # such case. If a SyntaxError happens, that's a problem + self.python = 'python2' + self.action = '-l' + command = os_ext.run_command(self._invocation_cmd()) + self.assertIn('Unsupported Python version', command.stderr) + + + def test_check_success(self): + command = os_ext.run_command(self._invocation_cmd(), check=True) + self.assertNotIn('FAILED', command.stdout) + self.assertIn('PASSED', command.stdout) + + + @unittest.skipIf(not system_with_scheduler(None), + 'job submission not supported') + def test_check_submit_success(self): + # This test will run on the auto-detected system + self.local = False + self.sysopt = None + + # pick up the programming environment of the partition + self.prgenv = system_with_scheduler(None).environs[0].name + + command = os_ext.run_command(self._invocation_cmd(), check=True) + self.assertNotIn('FAILED', command.stdout) + self.assertIn('PASSED', command.stdout) + + + def test_check_failure(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--tag BadSetupCheck' ] + command = os_ext.run_command(self._invocation_cmd()) + self.assertIn('FAILED', command.stdout) + self.assertNotEqual(command.returncode, 0) + + + def test_check_sanity_failure(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--tag SanityFailureCheck' ] + command = os_ext.run_command(self._invocation_cmd()) + self.assertIn('FAILED', command.stdout) + + # This is a normal failure, it should not raise any exception + self.assertNotIn('Traceback', command.stderr) + self.assertNotEqual(command.returncode, 0) + + partitions = re.findall('>>>> Running regression on partition: (\S+)', + command.stdout) + self.assertTrue(self._stage_exists('SanityFailureCheck', + partitions, self.prgenv)) + + + def test_performance_check_failure(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--tag PerformanceFailureCheck' ] + command = os_ext.run_command(self._invocation_cmd()) + self.assertIn('FAILED', command.stdout) + + # This is a normal failure, it should not raise any exception + self.assertNotIn('Traceback', command.stderr) + self.assertNotEqual(command.returncode, 0) + + partitions = re.findall('>>>> Running regression on partition: (\S+)', + command.stdout) + self.assertTrue(self._stage_exists('PerformanceFailureCheck', + partitions, self.prgenv)) + self.assertTrue(self._perflog_exists('PerformanceFailureCheck', + partitions)) + + + def test_custom_performance_check_failure(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--tag CustomPerformanceFailureCheck' ] + command = os_ext.run_command(self._invocation_cmd()) + self.assertIn('FAILED', command.stdout) + + # This is a normal failure, it should not raise any exception + self.assertNotIn('Traceback', command.stderr) + self.assertNotEqual(command.returncode, 0) + + partitions = re.findall('>>>> Running regression on partition: (\S+)', + command.stdout) + self.assertTrue(self._stage_exists('CustomPerformanceFailureCheck', + partitions, self.prgenv)) + self.assertNotIn('Check log file:', command.stdout) + + + def test_skip_system_check_option(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--skip-system-check', '--tag NoSystemCheck' ] + command = os_ext.run_command(self._invocation_cmd(), check=True) + self.assertIn('PASSED', command.stdout) + + + def test_skip_prgenv_check_option(self): + self.checkfile = 'unittests/resources/frontend_checks.py' + self.options = [ '--skip-prgenv-check', '--tag NoPrgEnvCheck' ] + command = os_ext.run_command(self._invocation_cmd(), check=True) + self.assertIn('PASSED', command.stdout) + + + def test_sanity_of_checks(self): + # This test will effectively load all the tests in the checks path and + # will force a syntactic and runtime check at least for the constructor + # of the checks + self.action = '-l' + self.checkfile = None + command = os_ext.run_command(self._invocation_cmd(), check=True) + + + def test_sanity_of_optconfig(self): + # Test the sanity of the command line options configuration + self.action = '-h' + self.checkfile = None + command = os_ext.run_command(self._invocation_cmd(), check=True) + + + def test_checkpath_recursion(self): + self.action = '-l' + self.checkfile = None + command = os_ext.run_command(self._invocation_cmd(), check=True) + num_checks_default = re.search( + 'Found (\d+) check', command.stdout, re.MULTILINE).group(1) + + self.checkfile = 'checks/' + self.options = [ '-R' ] + command = os_ext.run_command(self._invocation_cmd(), check=True) + num_checks_in_checkdir = re.search( + 'Found (\d+) check', command.stdout, re.MULTILINE).group(1) + self.assertEqual(num_checks_in_checkdir, num_checks_default) + + self.options = [] + command = os_ext.run_command(self._invocation_cmd(), check=True) + num_checks_in_checkdir = re.search( + 'Found (\d+) check', command.stdout, re.MULTILINE).group(1) + self.assertEqual('0', num_checks_in_checkdir) + + + def tearDown(self): + shutil.rmtree(self.prefix) diff --git a/unittests/test_core.py b/unittests/test_core.py new file mode 100644 index 0000000000..ec271ce843 --- /dev/null +++ b/unittests/test_core.py @@ -0,0 +1,297 @@ +import os +import tempfile +import stat +import unittest +import reframe.utility.os as os_ext + +from reframe.core.environments import Environment, EnvironmentSnapshot, \ + ProgEnvironment +from reframe.core.modules import * +from reframe.core.exceptions import CompilationError +from reframe.core.modules import * +from reframe.core.shell import BashScriptBuilder +from unittests.fixtures import TEST_RESOURCES, TEST_MODULES, force_remove_file + + +class TestEnvironment(unittest.TestCase): + def assertEnvironmentVariable(self, name, value): + if not name in os.environ: + self.fail('environment variable %s not set' % name) + + self.assertEqual(os.environ[name], value) + + + def assertModulesLoaded(self, modules): + for m in modules: + self.assertTrue(module_present(m)) + + + def assertModulesNotLoaded(self, modules): + for m in modules: + self.assertFalse(module_present(m)) + + + def setUp(self): + module_path_add([TEST_MODULES]) + os.environ['_fookey1'] = 'origfoo' + self.environ_save = EnvironmentSnapshot() + self.environ = Environment(name='TestEnv1', modules=['testmod_foo']) + self.environ.set_variable(name='_fookey1', value='value1') + self.environ.set_variable(name='_fookey2', value='value2') + self.environ.set_variable(name='_fookey1', value='value3') + self.environ_other = Environment(name='TestEnv2', + modules=['testmod_boo']) + self.environ_other.set_variable(name='_fookey11', value='value11') + + + def tearDown(self): + module_path_remove([TEST_MODULES]) + self.environ_save.load() + + + def test_setup(self): + self.assertEqual(len(self.environ.modules), 1) + self.assertEqual(len(self.environ.variables.keys()), 2) + self.assertEqual(self.environ.variables['_fookey1'], 'value3') + self.assertEqual(self.environ.variables['_fookey2'], 'value2') + self.assertIn('testmod_foo', self.environ.modules) + + + def test_environment_snapshot(self): + self.assertRaises(RuntimeError, + self.environ_save.add_module, 'testmod_foo') + self.assertRaises(RuntimeError, self.environ_save.set_variable, + 'foo', 'bar') + self.assertRaises(RuntimeError, self.environ_save.unload) + self.environ.load() + self.environ_other.load() + self.environ_save.load() + self.assertEqual(self.environ_save, EnvironmentSnapshot()) + + + def test_load_restore(self): + self.environ.load() + self.assertEnvironmentVariable(name='_fookey1', value='value3') + self.assertEnvironmentVariable(name='_fookey2', value='value2') + self.assertModulesLoaded(self.environ.modules) + self.assertTrue(self.environ.loaded) + + self.environ.unload() + self.assertEqual(self.environ_save, EnvironmentSnapshot()) + self.assertFalse(module_present('testmod_foo')) + self.assertEnvironmentVariable(name='_fookey1', value='origfoo') + + + def test_load_present(self): + module_load('testmod_boo') + self.environ.load() + self.environ.unload() + self.assertTrue(module_present('testmod_boo')) + + + def test_equal(self): + env1 = Environment('env1', modules=[ 'foo', 'bar' ]) + env2 = Environment('env1', modules=[ 'bar', 'foo' ]) + self.assertEqual(env1, env2) + + + def test_not_equal(self): + env1 = Environment('env1', modules=[ 'foo', 'bar' ]) + env2 = Environment('env2', modules=[ 'foo', 'bar' ]) + self.assertNotEqual(env1, env2) + + + def test_conflicting_environments(self): + envfoo = Environment(name='envfoo', + modules=['testmod_foo', 'testmod_boo']) + envbar = Environment(name='envbar', modules=['testmod_bar']) + envfoo.load() + envbar.load() + for m in envbar.modules: + self.assertTrue(module_present(m)) + + for m in envfoo.modules: + self.assertFalse(module_present(m)) + + + def test_conflict_environ_after_module_load(self): + module_load('testmod_foo') + envfoo = Environment(name='envfoo', modules=['testmod_foo']) + envfoo.load() + envfoo.unload() + self.assertTrue(module_present('testmod_foo')) + + + def test_conflict_environ_after_module_force_load(self): + module_load('testmod_foo') + envbar = Environment(name='envbar', modules=['testmod_bar']) + envbar.load() + envbar.unload() + self.assertTrue(module_present('testmod_foo')) + + + def test_swap(self): + from reframe.core.environments import swap_environments + + self.environ.load() + swap_environments(self.environ, self.environ_other) + self.assertFalse(self.environ.loaded) + self.assertTrue(self.environ_other.loaded) + + +class TestProgEnvironment(unittest.TestCase): + def setUp(self): + self.environ_save = EnvironmentSnapshot() + self.executable = os.path.join(TEST_RESOURCES, 'hello') + + + def tearDown(self): + # Remove generated executable ingoring file-not-found errors + force_remove_file(self.executable) + self.environ_save.load() + + + def assertHelloMessage(self, executable = None): + if not executable: + executable = self.executable + + self.assertTrue(os_ext.grep_command_output(cmd=executable, + pattern='Hello, World\!')) + force_remove_file(executable) + + + def compile_with_env(self, env, skip_fortran=False): + srcdir = os.path.join(TEST_RESOURCES, 'src') + env.cxxflags = '-O2' + env.load() + env.compile(sourcepath=os.path.join(srcdir, 'hello.c'), + executable=self.executable) + self.assertHelloMessage() + + env.compile(sourcepath=os.path.join(srcdir, 'hello.cpp'), + executable=self.executable) + self.assertHelloMessage() + + if not skip_fortran: + env.compile(sourcepath=os.path.join(srcdir, 'hello.f90'), + executable=self.executable) + self.assertHelloMessage() + + env.unload() + + + def compile_dir_with_env(self, env, skip_fortran=False): + srcdir = os.path.join(TEST_RESOURCES, 'src') + env.cxxflags = '-O3' + env.load() + + executables = [ 'hello_c', 'hello_cpp' ] + if skip_fortran: + env.compile(srcdir, makefile='Makefile.nofort') + else: + env.compile(srcdir) + executables.append('hello_fort') + + for e in executables: + self.assertHelloMessage(os.path.join(srcdir, e)) + + env.compile(sourcepath=srcdir, options='clean') + env.unload() + + + def test_compile(self): + # Compile a 'Hello, World' with the builtin gcc/g++ + env = ProgEnvironment(name='builtin-gcc', cc='gcc', cxx='g++', ftn=None) + try: + self.compile_with_env(env, skip_fortran=True) + self.compile_dir_with_env(env, skip_fortran=True) + except CompilationError as e: + print('Environment: %s' % e.environ.name) + print('Compiler command: %s' % e.command) + print('Compiler error:\n%s' % e.stderr) + self.fail("Compilation failed\n") + + +class TestShellScriptBuilder(unittest.TestCase): + def setUp(self): + self.script_file = tempfile.NamedTemporaryFile(mode='w+', delete=False) + os.chmod(self.script_file.name, + os.stat(self.script_file.name).st_mode | stat.S_IEXEC) + + + def tearDown(self): + os.remove(self.script_file.name) + + + def test_bash_builder(self): + builder = BashScriptBuilder() + builder.set_variable('var1', '13') + builder.set_variable('var2', '2') + builder.set_variable('foo', '33', suppress=True) + builder.verbatim('((var3 = var1 + var2)); echo hello $var3') + self.script_file.write(builder.finalise()) + self.script_file.close() + self.assertTrue( + os_ext.grep_command_output(self.script_file.name, 'hello 15')) + self.assertFalse( + os_ext.grep_command_output(self.script_file.name, 'foo')) + + +class TestModules(unittest.TestCase): + def setUp(self): + self.environ_save = EnvironmentSnapshot() + module_path_add([TEST_MODULES]) + + def tearDown(self): + self.environ_save.load() + module_unload('testmod_foo') + module_unload('testmod_bar') + module_path_remove([TEST_MODULES]) + + + def test_module_path(self): + self.assertTrue(os_ext.inpath(TEST_MODULES, os.environ['MODULEPATH'])) + + module_path_remove([TEST_MODULES]) + self.assertFalse(os_ext.inpath(TEST_MODULES, os.environ['MODULEPATH'])) + + + def test_module_equal(self): + self.assertTrue(module_equal('foo', 'foo')) + self.assertTrue(module_equal('foo/1.2', 'foo/1.2')) + self.assertTrue(module_equal('foo', 'foo/1.2')) + self.assertFalse(module_equal('foo/1.2', 'foo/1.3')) + self.assertFalse(module_equal('foo', 'bar')) + self.assertFalse(module_equal('foo', 'foobar')) + + + def test_module_load(self): + self.assertRaises(ModuleError, module_load, 'foo') + self.assertFalse(module_present('foo')) + + module_load('testmod_foo') + self.assertTrue(module_present('testmod_foo')) + self.assertIn('TESTMOD_FOO', os.environ) + + module_unload('testmod_foo') + self.assertFalse(module_present('testmod_foo')) + self.assertNotIn('TESTMOD_FOO', os.environ) + + + def test_module_force_load(self): + module_load('testmod_foo') + + unloaded = module_force_load('testmod_foo') + self.assertEqual(len(unloaded), 0) + self.assertTrue(module_present('testmod_foo')) + + unloaded = module_force_load('testmod_bar') + self.assertTrue(module_present('testmod_bar')) + self.assertFalse(module_present('testmod_foo')) + self.assertIn('testmod_foo', unloaded) + self.assertIn('TESTMOD_BAR', os.environ) + + + def test_module_purge(self): + module_purge() + self.assertNotIn('LOADEDMODULES', os.environ) diff --git a/unittests/test_fields.py b/unittests/test_fields.py new file mode 100644 index 0000000000..0d2ad5e878 --- /dev/null +++ b/unittests/test_fields.py @@ -0,0 +1,607 @@ +import unittest + +from reframe.core.exceptions import FieldError +from reframe.core.fields import * + + +class TestFields(unittest.TestCase): + def test_copy_on_write_field(self): + class FieldTester: + cow = CopyOnWriteField('cow') + + + tester = FieldTester() + var = [ 1, 2, 3 ] + + # set copy-on-write field + tester.cow = var + + # modify original variable + var.append(4) + self.assertEqual(tester.cow, [ 1, 2, 3 ]) + + + def test_readonly_field(self): + class FieldTester: + ro = ReadOnlyField('foo') + + + tester = FieldTester() + self.assertEqual(tester.ro, 'foo') + self.assertRaises(FieldError, exec, "tester.ro = 'bar'", + globals(), locals()) + + + def test_alphanumeric_field(self): + class FieldTester: + field1 = AlphanumericField('field1', allow_none=True) + field2 = AlphanumericField('field2') + def __init__(self, value): + self.field1 = value + + + tester1 = FieldTester('foo') + tester2 = FieldTester('bar') + self.assertEqual('foo', tester1.field1) + self.assertEqual('bar', tester2.field1) + self.assertRaises(FieldError, FieldTester, 12) + self.assertRaises(FieldError, FieldTester, 'foo bar') + + # Setting field2 must not affect field + tester1.field2 = 'foobar' + self.assertEqual('foo', tester1.field1) + self.assertEqual('foobar', tester1.field2) + + # Setting field1 to None must be fine + tester1.field1 = None + + + def test_typed_field(self): + class ClassA: + def __init__(self, val): + self.value = val + + class ClassB(ClassA): + def __init__(self): + super().__init__(10) + + + class FieldTester: + field = TypedField('field', ClassA) + field_maybe_none = TypedField('field_maybe_none', ClassA, + allow_none=True) + def __init__(self, value): + self.field = value + + + tester = FieldTester(ClassA(3)) + self.assertEqual(3, tester.field.value) + self.assertRaises(FieldError, FieldTester, 3) + + tester.field = ClassB() + self.assertEqual(10, tester.field.value) + self.assertRaises(FieldError, exec, 'tester.field = None', + globals(), locals()) + tester.field_maybe_none = None + + + def test_aggregate_typed_field(self): + class FieldTester: + simple_int = AggregateTypeField('simple_int', int) + int_list = AggregateTypeField('int_list', (list, int)) + tuple_list = AggregateTypeField('tuple_list', (list, (tuple, int))) + mixed_tuple = AggregateTypeField('mixed_tuple', + (tuple, ((int, float, int),))) + float_tuple = AggregateTypeField('float_tuple', (tuple, float)) + dict_list = AggregateTypeField('dict_list', + (list, (dict, (str, int)))) + multilevel_dict = AggregateTypeField( + 'multilevel_dict', (dict, (str, (dict, (str, int)))) + ) + complex_dict = AggregateTypeField( + 'complex_dict', + (dict, (str, (dict, (str, (list, ( + tuple, ((str, (callable, None), (callable, None)),)) + ))))) + ) + + # Fields allowing None's + int_list_none = AggregateTypeField('int_list_none', + (list, (int, None))) + + dict_list_none = AggregateTypeField( + 'dict_list_none', + (list, ((dict, (str, int)), None)) + ) + multilevel_dict_none = AggregateTypeField( + 'multilevel_dict_none', + (dict, (str, ((dict, (str, (int, None))), None))) + ) + mixed_tuple_none = AggregateTypeField( + 'mixed_tuple', + (tuple, ((int, (float, None), (int, None)),)) + ) + + + int_list = [ 1, 2, 3 ] + int_list_none = [ 1, None, 3 ] + tuple_list = [ (1, 2, 3), (4, 5, 6) ] + dict_list = [ + { 'a' : 1, 'b' : 2 }, + { 'a' : 3, 'b' : 4 } + ] + typed_tuple = (1, 2.2, 'foo') + float_tuple = (2.3, 1.2, 5.6, 9.8) + mixed_tuple = (1, 2.3, 3) + multilevel_dict = { + 'foo' : { + 'a' : 1, + 'b' : 2, + }, + 'bar' : { + 'c' : 3, + 'd' : 4, + } + } + complex_dict = { + '-' : { + 'pattern' : [ + ('foo', int, int), + ('bar', None, float), + ], + 'patt' : [ + ('foobar', int, None), + ] + } + } + dict_list_none = [ + { 'a' : 1, 'b' : 2 }, + None + ] + + + # Test valid assignments + tester = FieldTester() + tester.simple_int = 1 + tester.int_list = int_list + tester.int_list_none = int_list_none + tester.tuple_list = tuple_list + tester.dict_list = dict_list + tester.multilevel_dict = multilevel_dict + tester.float_tuple = float_tuple + tester.complex_dict = complex_dict + tester.mixed_tuple = mixed_tuple + tester.mixed_tuple_none = (1, None, 3) + tester.mixed_tuple_none = (1, 2.3, None) + tester.dict_list_none = dict_list_none + + self.assertEqual(1, tester.simple_int) + self.assertEqual(int_list, tester.int_list) + self.assertEqual(tuple_list, tester.tuple_list) + self.assertEqual(dict_list, tester.dict_list) + self.assertEqual(multilevel_dict, tester.multilevel_dict) + self.assertEqual(float_tuple, tester.float_tuple) + self.assertEqual(complex_dict, tester.complex_dict) + self.assertEqual(dict_list_none, tester.dict_list_none) + self.assertEqual(int_list_none, tester.int_list_none) + + # Test empty containers + tester.int_list = [] + tester.tuple_list = [] + tester.dict_list = [ { 'a' : 1, 'b' : 2 }, {} ] + tester.multilevel_dict = { + 'foo' : {}, + 'bar' : { + 'c' : 3, + 'd' : 4, + } + } + + # Test invalid assignments + self.assertRaises(FieldError, exec, + "tester.int_list = [ 'a', 'b' ]", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.int_list = int_list_none", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.int_list = tuple_list", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.dict_list = multilevel_dict", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.dict_list = dict_list_none", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.dict_list = 4", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.float_tuple = mixed_tuple", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.mixed_tuple = float_tuple", + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.complex_dict = multilevel_dict", + globals(), locals()) + + + def test_string_field(self): + class FieldTester: + field = StringField('field') + def __init__(self, value): + self.field = value + + + tester = FieldTester('foo') + self.assertEqual('foo', tester.field) + self.assertRaises(FieldError, exec, 'tester.field = 13', + globals(), locals()) + + + def test_non_whitespace_field(self): + class FieldTester: + field = NonWhitespaceField('field') + + + tester = FieldTester() + tester.field = 'foobar' + self.assertEqual('foobar', tester.field) + self.assertRaises(FieldError, exec, 'tester.field = "foo bar"', + globals(), locals()) + + + def test_integer_field(self): + class FieldTester: + field = IntegerField('field') + def __init__(self, value): + self.field = value + + + tester = FieldTester(5) + self.assertEqual(5, tester.field) + self.assertRaises(FieldError, FieldTester, 'foo') + self.assertRaises(FieldError, exec, "tester.field = 'foo'", + globals(), locals()) + + + def test_boolean_field(self): + class FieldTester: + field = BooleanField('field') + def __init__(self, value): + self.field = value + + + tester = FieldTester(True) + self.assertEqual(True, tester.field) + self.assertRaises(FieldError, FieldTester, 'foo') + self.assertRaises(FieldError, exec, 'tester.field = 3', + globals(), locals()) + + + def test_typed_list_field(self): + class FieldTester: + field = TypedListField('field', int) + def __init__(self, value): + self.field = value + + + tester = FieldTester([1, 2, 3]) + self.assertEqual([1, 2, 3], tester.field) + self.assertRaises(FieldError, FieldTester, [1, 'foo']) + self.assertRaises(FieldError, exec, 'tester.field = 3', + globals(), locals()) + + + def test_typed_set_field(self): + class FieldTester: + field = TypedSetField('field', int) + def __init__(self, value): + self.field = value + + + tester = FieldTester({1, 2, 3}) + self.assertEqual({1, 2, 3}, tester.field) + self.assertRaises(FieldError, FieldTester, {1, 'foo'}) + self.assertRaises(FieldError, exec, 'tester.field = [ 1, 2 ]', + globals(), locals()) + + + def test_typed_dict_field(self): + class FieldTester: + field = TypedDictField('field', str, int) + def __init__(self, value): + self.field = value + + + user_dict = { + 'foo' : 1, + 'bar' : 2, + 'foobar' : 3 + } + + tester = FieldTester(user_dict) + self.assertEqual(user_dict, tester.field) + self.assertRaises(FieldError, FieldTester, { 1 : 'foo' }) + self.assertRaises(FieldError, FieldTester, { 'foo' : 1.3 }) + self.assertRaises(FieldError, exec, 'tester.field = [ 1, 2 ]', + globals(), locals()) + + + def test_sanity_field(self): + class FieldTester: + field = SanityPatternField('field') + field_maybe_none = SanityPatternField('field_maybe_none', + allow_none=True) + + sanity = { + 'out' : { + '(?\S+) (?\S+)' : [ + ('foo', float, int), + ('bar', float, int) + ], + '\e' : int + }, + 'bar' : { + 'foobar' : [] + }, + } + + tester = FieldTester() + tester.field = sanity + tester.field_maybe_none = None + self.assertEqual(sanity, tester.field) + self.assertIn('\e', sanity['out']) + self.assertRaises(FieldError, exec, "tester.field = 34", + globals(), locals()) + self.assertRaises(FieldError, exec, + """tester.field = { + 'out' : { + '(?\S+) (?\S+)' : [ + ('foo', float, int), + ('bar', float, int), + ], + '\e' : 34 + }, + }""", globals(), locals()) + + + def test_timer_field(self): + class FieldTester: + field = TimerField('field') + field_maybe_none = TimerField('field_maybe_none', allow_none=True) + + + tester = FieldTester() + tester.field = (65, 22, 47) + tester.field_maybe_none = None + + self.assertEqual((65, 22, 47), tester.field) + self.assertRaises(FieldError, exec, 'tester.field = (2,)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (2, 2)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (2, 2, 3.4)', + globals(), locals()) + self.assertRaises(FieldError, exec, "tester.field = ('foo', 2, 3)", + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = 3', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (-2, 3, 5)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (100, -3, 4)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (100, 3, -4)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (100, 65, 4)', + globals(), locals()) + self.assertRaises(FieldError, exec, 'tester.field = (100, 3, 65)', + globals(), locals()) + + + def test_sandbox(self): + from reframe.core.environments import Environment + from reframe.core.systems import System + from reframe.utility.sandbox import Sandbox + + environ = Environment('myenv') + system = System('mysystem') + + sandbox = Sandbox() + sandbox.environ = environ + sandbox.system = system + + sandbox.system.name = 'foo' + sandbox.environ.name = 'foo' + self.assertEqual(environ.name, 'myenv') + self.assertEqual(system.name, 'mysystem') + + + def test_settings(self): + from reframe.settings import settings + + self.assertRaises(FieldError, exec, "settings.version = '3.0'", + globals(), locals()) + + +class TestScopedDict(unittest.TestCase): + def test_construction(self): + namespace_dict = ScopedDict() + namespace_dict = ScopedDict({ + 'a' : { 'k1' : 3, 'k2' : 4 }, + 'b' : { 'k3' : 5 } + }) + + self.assertRaises(TypeError, ScopedDict, 1); + self.assertRaises(TypeError, ScopedDict, { 'a' : 1, 'b' : 2 }) + self.assertRaises(TypeError, ScopedDict, [ ('a', 1), ('b', 2) ]) + self.assertRaises(TypeError, ScopedDict, { 'a' : { 1 : 'k1' }, + 'b' : { 2 : 'k2' } }) + + + def test_key_resolution(self): + scoped_dict = ScopedDict({ + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + }) + + self.assertEqual( 1, scoped_dict['a:k1']) + self.assertEqual( 2, scoped_dict['a:k2']) + self.assertEqual( 9, scoped_dict['a:k3']) + self.assertEqual(10, scoped_dict['a:k4']) + + self.assertEqual( 3, scoped_dict['a:b:k1']) + self.assertEqual( 2, scoped_dict['a:b:k2']) + self.assertEqual( 4, scoped_dict['a:b:k3']) + self.assertEqual(10, scoped_dict['a:b:k4']) + + self.assertEqual( 3, scoped_dict['a:b:c:k1']) + self.assertEqual( 5, scoped_dict['a:b:c:k2']) + self.assertEqual( 6, scoped_dict['a:b:c:k3']) + self.assertEqual(10, scoped_dict['a:b:c:k4']) + + # Test global scope + self.assertEqual( 7, scoped_dict['k1']) + self.assertRaises( + KeyError, exec, "scoped_dict['k2']", globals(), locals() + ) + self.assertEqual( 9, scoped_dict['k3']) + self.assertEqual(10, scoped_dict['k4']) + + self.assertEqual( 7, scoped_dict[':k1']) + self.assertRaises( + KeyError, exec, "scoped_dict[':k2']", globals(), locals() + ) + self.assertEqual( 9, scoped_dict[':k3']) + self.assertEqual(10, scoped_dict[':k4']) + + self.assertEqual( 7, scoped_dict['*:k1']) + self.assertRaises( + KeyError, exec, "scoped_dict['*:k2']", globals(), locals() + ) + self.assertEqual( 9, scoped_dict['*:k3']) + self.assertEqual(10, scoped_dict['*:k4']) + + # Try to fool it, by requesting keys with scope names + self.assertRaises( + KeyError, exec, "scoped_dict['a']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['a:b']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['a:b:c']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['a:b:c:d']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['*']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['']", globals(), locals() + ) + + + def test_setitem(self): + scoped_dict = ScopedDict({ + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + }) + + scoped_dict['a:k2'] = 20 + scoped_dict['c:k2'] = 30 + scoped_dict[':k4'] = 40 + scoped_dict['*:k5'] = 50 + scoped_dict['k6'] = 60 + self.assertEqual(20, scoped_dict['a:k2']) + self.assertEqual(30, scoped_dict['c:k2']) + self.assertEqual(40, scoped_dict[':k4']) + self.assertEqual(50, scoped_dict['k5']) + self.assertEqual(60, scoped_dict['k6']) + + + def test_delitem(self): + scoped_dict = ScopedDict({ + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + }) + + # delete key + del scoped_dict['a:k1'] + self.assertEqual(7, scoped_dict['a:k1']) + + # delete a whole scope + del scoped_dict['*'] + self.assertRaises( + KeyError, exec, "scoped_dict[':k4']", globals(), locals() + ) + self.assertRaises( + KeyError, exec, "scoped_dict['a:k3']", globals(), locals() + ) + + # try to delete a non-existent key + self.assertRaises( + KeyError, exec, "del scoped_dict['a:k4']", globals(), locals() + ) + + + def test_addscopes(self): + scoped_dict = ScopedDict({ + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + }) + + scoped_dict_alt = ScopedDict() + scoped_dict_alt.add_scopes({ + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + }) + self.assertEqual(scoped_dict, scoped_dict_alt) + self.assertRaises(KeyError, scoped_dict.add_scopes, + { 'a' : { 'k1' : 1 } }); + + + def test_scoped_dict_field(self): + class FieldTester: + field = ScopedDictField('field', int) + field_maybe_none = ScopedDictField('field_maybe_none', + int, allow_none=True) + + tester = FieldTester() + + # Test valid assignments + tester.field = { + 'a' : { 'k1' : 1, 'k2' : 2 }, + 'a:b' : { 'k1' : 3, 'k3' : 4 }, + 'a:b:c' : { 'k2' : 5, 'k3' : 6 }, + '*' : { 'k1' : 7, 'k3' : 9, 'k4' : 10 } + } + tester.field_maybe_none = None + + # Check that we have indeed a ScopedDict here + self.assertTrue(isinstance(tester.field, ScopedDict)) + self.assertEqual(10, tester.field['a:k4']) + + # Test invalid assignments + self.assertRaises(FieldError, exec, + 'tester.field = { 1 : "a", 2 : "b" }', + globals(), locals()) + self.assertRaises(FieldError, exec, + "tester.field = [ ('a', 1), ('b', 2) ]", + globals(), locals()) + self.assertRaises(FieldError, exec, + """tester.field = { 'a' : { 1 : 'k1' }, + 'b' : { 2 : 'k2' } }""", + globals(), locals()) diff --git a/unittests/test_loader.py b/unittests/test_loader.py new file mode 100644 index 0000000000..08f83c7434 --- /dev/null +++ b/unittests/test_loader.py @@ -0,0 +1,189 @@ +import copy +import os +import unittest + +from reframe.core.exceptions import ReframeError, ConfigurationError +from reframe.core.systems import System +from reframe.frontend.loader import RegressionCheckLoader, SiteConfiguration +from reframe.frontend.resources import ResourcesManager +from unittests.fixtures import TEST_SITE_CONFIG + +class TestSiteConfigurationFromDict(unittest.TestCase): + def setUp(self): + self.config = SiteConfiguration() + self.site_config = copy.deepcopy(TEST_SITE_CONFIG) + + + def test_load_success(self): + self.config.load_from_dict(self.site_config) + self.assertEqual(1, len(self.config.systems)) + + system = self.config.systems['testsys'] + self.assertEqual(2, len(system.partitions)) + self.assertNotEqual(None, system.partition('login')) + self.assertNotEqual(None, system.partition('gpu')) + + self.assertEqual(3, len(system.partition('login').environs)) + self.assertEqual(2, len(system.partition('gpu').environs)) + + # Check that PrgEnv-gnu on login partition is resolved to the special + # version defined in the 'dom:login' section + env_login = system.partition('login').environment('PrgEnv-gnu') + self.assertEqual('gcc', env_login.cc) + self.assertEqual('g++', env_login.cxx) + self.assertEqual('gfortran', env_login.ftn) + + # Check that the PrgEnv-gnu of the gpu partition is resolved to the + # default one + env_gpu = system.partition('gpu').environment('PrgEnv-gnu') + self.assertEqual('cc', env_gpu.cc) + self.assertEqual('CC', env_gpu.cxx) + self.assertEqual('ftn', env_gpu.ftn) + + # Check resource instantiation + self.assertEqual([ '--gres=gpu:16' ], + system.partition('gpu').get_resource( + 'num_gpus_per_node', '16' + )) + + + + def test_load_failure_empty_dict(self): + site_config = {} + self.assertRaises(ConfigurationError, + self.config.load_from_dict, site_config) + + + def test_load_failure_no_environments(self): + site_config = { 'systems' : {} } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, site_config) + + + def test_load_failure_no_systems(self): + site_config = { 'environments' : {} } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, site_config) + + + def test_load_failure_environments_no_scoped_dict(self): + self.site_config['environments'] = { + 'testsys' : 'PrgEnv-gnu' + } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_partitions_nodict(self): + self.site_config['systems']['testsys']['partitions'] = [ 'gpu' ] + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_systems_nodict(self): + self.site_config['systems']['testsys'] = [ 'gpu' ] + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_partitions_nodict(self): + self.site_config['systems']['testsys']['partitions']['login'] = 'foo' + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_partconfig_nodict(self): + self.site_config['systems']['testsys']['partitions']['login'] = 'foo' + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_unresolved_environment(self): + self.site_config['environments'] = { + '*' : { + 'PrgEnv-gnu' : { + 'type' : 'ProgEnvironment', + 'modules' : [ 'PrgEnv-gnu' ], + } + } + } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_envconfig_nodict(self): + self.site_config['environments'] = { + '*' : { + 'PrgEnv-gnu' : 'foo' + } + } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + + def test_load_failure_envconfig_notype(self): + self.site_config['environments'] = { + '*' : { + 'PrgEnv-gnu' : { + 'modules' : [ 'PrgEnv-gnu' ], + } + } + } + self.assertRaises(ConfigurationError, + self.config.load_from_dict, self.site_config) + + +class TestRegressionCheckLoader(unittest.TestCase): + def setUp(self): + self.loader = RegressionCheckLoader(['.']) + self.loader_with_path = RegressionCheckLoader( + [ 'unittests/resources', 'unittests/foobar' ]) + self.loader_with_prefix = RegressionCheckLoader( + load_path = [ 'badchecks' ], + prefix = os.path.abspath('unittests/resources')) + + self.system = System('foo') + self.resources = ResourcesManager() + + + def test_load_file_relative(self): + checks = self.loader.load_from_file( + 'unittests/resources/emptycheck.py', + system=self.system, resources=self.resources + ) + self.assertEqual(1, len(checks)) + self.assertEqual(checks[0].name, 'emptycheck') + + + def test_load_file_absolute(self): + checks = self.loader.load_from_file( + os.path.abspath('unittests/resources/emptycheck.py'), + system=self.system, resources=self.resources + ) + self.assertEqual(1, len(checks)) + self.assertEqual(checks[0].name, 'emptycheck') + + + def test_load_recursive(self): + checks = self.loader.load_from_dir( + 'unittests/resources', recurse=True, + system=self.system, resources=self.resources + ) + self.assertEqual(10, len(checks)) + + + def test_load_all(self): + checks = self.loader_with_path.load_all(system=self.system, + resources=self.resources) + self.assertEqual(9, len(checks)) + + + def test_load_all_with_prefix(self): + checks = self.loader_with_prefix.load_all(system=self.system, + resources=self.resources) + self.assertEqual(1, len(checks)) + + + def test_load_error(self): + self.assertRaises(ReframeError, self.loader.load_from_file, + 'unittests/resources/foo.py') diff --git a/unittests/test_parsers.py b/unittests/test_parsers.py new file mode 100644 index 0000000000..4f2ee1c67d --- /dev/null +++ b/unittests/test_parsers.py @@ -0,0 +1,759 @@ +import os +import shutil +import stat +import tempfile +import unittest + +from reframe.core.pipeline import RegressionTest +from reframe.core.exceptions import ReframeError +from reframe.frontend.loader import RegressionCheckLoader +from reframe.frontend.resources import ResourcesManager +from reframe.core.systems import System, SystemPartition +from reframe.utility.functions import standard_threshold +from reframe.utility.parsers import * + +class StatefulParserTest(unittest.TestCase): + def setUp(self): + self.system = System('daint') + self.system.partitions.append(SystemPartition('gpu')) + + self.resourcesdir = tempfile.mkdtemp(dir='unittests') + self.resources = ResourcesManager(prefix=self.resourcesdir) + self.test = RegressionTest('test_performance', + 'unittests/resources', + resources=self.resources, + system=self.system) + self.test.current_system = self.system + self.test.current_partition = self.system.partition('gpu') + self.test.stagedir = self.test.prefix + self.perf_file = tempfile.NamedTemporaryFile(mode='wt', delete=False) + self.output_file = tempfile.NamedTemporaryFile(mode='wt', delete=False) + self.test.perf_parser = StatefulParser(callback=standard_threshold) + self.test.sanity_parser = StatefulParser() + self.test.reference = { + 'daint' : { + 'value' : (2.0, -0.1, 0.1), + }, + } + + self.test.perf_patterns = { + self.perf_file.name : { + 'performance = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + self.test.sanity_patterns = { + self.output_file.name : { + '(?Presult = success)' : [ + ('result', str, self.test.sanity_parser.match) + ], + '\e' : self.test.sanity_parser.match_eof + } + } + + + def tearDown(self): + self.perf_file.close() + self.output_file.close() + os.remove(self.perf_file.name) + os.remove(self.output_file.name) + shutil.rmtree(self.resourcesdir) + + + def _add_parser_region(self): + self.test.perf_patterns[self.perf_file.name].update({ + '(?P== ENABLE ==)' : [ + ('switch', str, self.test.perf_parser.on) + ], + '(?P== DISABLE ==)' : [ + ('switch', str, self.test.perf_parser.off) + ]} + ) + + self.test.sanity_patterns[self.output_file.name].update({ + '(?P== ENABLE ==)' : [ + ('switch', str, self.test.sanity_parser.on) + ], + '(?P== DISABLE ==)' : [ + ('switch', str, self.test.sanity_parser.off) + ]} + ) + + self.test.reference['*:switch'] = None + + + def _write_marker_enable(self, file): + file.write('== ENABLE ==\n') + + + def _write_marker_disable(self, file): + file.write('== DISABLE ==\n') + + + def is_parser_clear(self, parser, **kwargs): + return not parser.is_on + + +class TestStatefulParserPerformance(StatefulParserTest): + def setUp(self): + super().setUp() + + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('performance = 0.1\n') + file.write('performance = 10.1\n') + self._write_marker_enable(file) + + file.write('performance = 1.9\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 3.2\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('performance = 1.9\n') + file.write('performance = 2.1\n') + self._write_marker_enable(file) + + file.write('performance = 0.1\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 2.0\n') + + file.close() + + + def test_performance_success(self): + self.test.perf_parser.on() + self._write_good_performance(file=self.perf_file) + self.assertTrue(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + + def test_performance_success_with_region(self): + self._add_parser_region() + self._write_good_performance(file=self.perf_file, with_region=True) + self.assertTrue(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + + def test_performance_failure(self): + self.test.perf_parser.on() + self._write_bad_performance(file=self.perf_file) + self.assertFalse(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + + def test_performance_failure_with_region(self): + self._add_parser_region() + self._write_bad_performance(file=self.perf_file, with_region=True) + self.assertFalse(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + + def test_default_status(self): + self._write_good_performance(file=self.perf_file) + self.assertFalse(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + + def test_empty_file(self): + self.perf_file.close() + self.assertFalse(self.test.check_performance()) + self.assertTrue(self.is_parser_clear(self.test.perf_parser)) + + +class TestStatefulParserSanity(StatefulParserTest): + def setUp(self): + super().setUp() + + + def _write_good_sanity(self, file, with_region=False): + if with_region: + file.write('result = failure\n') + file.write('result = failure\n') + self._write_marker_enable(file) + + file.write('result = success\n') + + if with_region: + self._write_marker_disable(file) + file.write('result = failure\n') + + file.close() + + + def _write_bad_sanity(self, file, with_region=False): + if with_region: + file.write('result = success\n') + file.write('result = success\n') + self._write_marker_enable(file) + + file.write('result = failure\n') + + if with_region: + self._write_marker_disable(file) + file.write('result = success\n') + + file.close() + + + def test_sanity_success(self): + self.test.sanity_parser.on() + self._write_good_sanity(file=self.output_file) + self.assertTrue(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + + def test_sanity_success_with_region(self): + self._add_parser_region() + self._write_good_sanity(file=self.output_file, with_region=True) + self.assertTrue(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + + def test_sanity_failure(self): + self.test.sanity_parser.on() + self._write_bad_sanity(file=self.output_file) + self.assertFalse(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + + def test_sanity_failure_with_region(self): + self._add_parser_region() + self._write_bad_sanity(file=self.output_file, with_region=True) + self.assertFalse(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + + def test_default_status(self): + self._write_good_sanity(file=self.output_file) + self.assertFalse(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + + def test_empty_file(self): + self.output_file.close() + self.assertFalse(self.test.check_sanity()) + self.assertTrue(self.is_parser_clear(self.test.sanity_parser)) + + +class TestSingleOccurrenceParser(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = SingleOccurrenceParser( + callback=standard_threshold, nth_occurrence=3) + + self.test.perf_patterns = { + self.perf_file.name : { + 'performance = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('performance = 0.1\n') + self._write_marker_enable(file) + + file.write('performance = 0.1\n') + file.write('performance = 1.9\n') + file.write('performance = 2.1\n') + file.write('performance = 1.2\n') + + if with_region: + self._write_marker_disable(file) + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('performance = 1.9\n') + self._write_marker_enable(file) + + file.write('performance = 2.1\n') + file.write('performance = 0.1\n') + file.write('performance = 0.1\n') + file.write('performance = 10.2\n') + + if with_region: + self._write_marker_disable(file) + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.count != 0: + return False + + return super().is_parser_clear(parser) + + +class TestCounterParser(TestStatefulParserSanity): + def setUp(self): + super().setUp() + self.test.sanity_parser = CounterParser(num_matches=3) + self.test.sanity_patterns = { + self.output_file.name : { + '(?Pnid\d+)' : [ + ('nid', str, self.test.sanity_parser.match) + ], + '\e' : self.test.sanity_parser.match_eof + } + } + + + def _write_good_sanity(self, file, with_region=False): + if with_region: + self._write_marker_enable(file) + + file.write('nid12\n') + file.write('nid1\n') + file.write('foo\n') + file.write('nid34\n') + file.write('bar\n') + file.write('nid65\n') + file.write('nid001\n') + + if with_region: + self._write_marker_disable(file) + + file.close() + + + def _write_bad_sanity(self, file, with_region=False): + if with_region: + self._write_marker_enable(file) + + file.write('nid12\n') + file.write('foo\n') + file.write('bar\n') + file.write('nid001\n') + file.write('whatever\n') + file.write('another line\n') + + if with_region: + self._write_marker_disable(file) + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.count != 0 or parser.last_match != None: + return False + + return super().is_parser_clear(parser) + + +class TestCounterParserExactMatch(TestStatefulParserSanity): + def setUp(self): + super().setUp() + self.test.sanity_parser = CounterParser(num_matches=3, exact=True) + self.test.sanity_patterns = { + self.output_file.name : { + '(?Pnid\d+)' : [ + ('nid', str, self.test.sanity_parser.match) + ], + '\e' : self.test.sanity_parser.match_eof + } + } + + + def _write_good_sanity(self, file, with_region=False): + if with_region: + file.write('nid123\n') + self._write_marker_enable(file) + + file.write('nid12\n') + file.write('nid1\n') + file.write('foo\n') + file.write('nid34\n') + + if with_region: + self._write_marker_disable(file) + file.write('nid3213\n') + + file.close() + + + def _write_bad_sanity(self, file, with_region=False): + if with_region: + self._write_marker_enable(file) + + file.write('nid12\n') + file.write('foo\n') + file.write('bar\n') + file.write('nid001\n') + file.write('nid54\n') + file.write('nid1112\n') + + if with_region: + self._write_marker_disable(file) + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.count != 0: + return False + + if parser.last_match != None: + return False + + return True + + +class TestCounterParserLastOccurrence(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = CounterParser(callback=standard_threshold, + num_matches=-1) + self.test.perf_patterns = { + self.perf_file.name : { + 'performance = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + + def _write_good_performance(self, file, with_region=False): + if with_region: + self._write_marker_enable(file) + + file.write('performance = 0.2\n') + file.write('performance = 0.2\n') + file.write('performance = 0.2\n') + file.write('performance = 1.9\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 0.2\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + self._write_marker_enable(file) + + file.write('performance = 2.1\n') + file.write('performance = 2.1\n') + file.write('performance = 2.1\n') + file.write('performance = 1.0\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 2.1\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.count != 0 or parser.last_match != None: + return False + + return super().is_parser_clear(parser) + + +class TestUniqueOccurrencesParser(TestStatefulParserSanity): + def setUp(self): + super().setUp() + self.test.sanity_parser = UniqueOccurrencesParser(num_matches=3) + self.test.sanity_patterns = { + self.output_file.name : { + '(?Pnid\d+)' : [ + ('nid', str, self.test.sanity_parser.match) + ], + '\e' : self.test.sanity_parser.match_eof + } + } + + + def _write_good_sanity(self, file, with_region=False): + if with_region: + file.write('nid009\n') + self._write_marker_enable(file) + + file.write('nid001\n') + file.write('nid002\n') + file.write('foo\n') + file.write('nid003\n') + file.write('nid003\n') + + if with_region: + self._write_marker_disable(file) + file.write('nid004\n') + + file.close() + + + def _write_bad_sanity(self, file, with_region=False): + if with_region: + file.write('nid001\n') + self._write_marker_enable(file) + + file.write('nid002\n') + file.write('foo\n') + file.write('bar\n') + file.write('nid002\n') + file.write('nid003\n') + file.write('nid003\n') + + if with_region: + self._write_marker_disable(file) + file.write('nid004\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + return not parser.matched + + +class TestMinParser(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = MinParser(callback=standard_threshold) + self.test.perf_patterns = { + self.perf_file.name : { + 'performance = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('performance = 0.2\n') + self._write_marker_enable(file) + + file.write('performance = 2.1\n') + file.write('performance = 3.1\n') + file.write('performance = 4.1\n') + file.write('performance = 5.1\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 0.1\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('performance = 2.1\n') + self._write_marker_enable(file) + + file.write('performance = 3.1\n') + file.write('performance = 4.1\n') + file.write('performance = 5.1\n') + file.write('performance = 6.0\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 1.9\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.value != None: + return False + + if parser.reference != None: + return False + + return True + + +class TestMaxParser(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = MaxParser(callback=standard_threshold) + self.test.perf_patterns = { + self.perf_file.name : { + 'performance = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('performance = 10.1\n') + self._write_marker_enable(file) + + file.write('performance = 2.1\n') + file.write('performance = 1.2\n') + file.write('performance = 1.3\n') + file.write('performance = 1.4\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 9.1\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('performance = 2.1\n') + self._write_marker_enable(file) + + file.write('performance = 1.0\n') + file.write('performance = 1.1\n') + file.write('performance = 1.2\n') + file.write('performance = 1.3\n') + + if with_region: + self._write_marker_disable(file) + file.write('performance = 1.9\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.value != None: + return False + + if parser.reference != None: + return False + + return True + + +class TestSumParser(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = SumParser( + callback=lambda v, r, **kwargs: v == 10 + ) + self.test.perf_patterns = { + self.perf_file.name : { + 'val = (?P\S+)' : [ + ('value', int, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('val = 1\n') + self._write_marker_enable(file) + + file.write('val = 1\n') + file.write('val = 2\n') + file.write('val = 3\n') + file.write('val = 4\n') + + if with_region: + self._write_marker_disable(file) + file.write('val = 1\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('val = 4\n') + self._write_marker_enable(file) + + file.write('val = 1\n') + file.write('val = 2\n') + file.write('val = 3\n') + + if with_region: + self._write_marker_disable(file) + file.write('val = 4\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.value != None: + return False + + if parser.reference != None: + return False + + return True + + +class TestAverageParser(TestStatefulParserPerformance): + def setUp(self): + super().setUp() + self.test.perf_parser = AverageParser(callback=standard_threshold) + self.test.perf_patterns = { + self.perf_file.name : { + 'val = (?P\S+)' : [ + ('value', float, self.test.perf_parser.match) + ], + '\e' : self.test.perf_parser.match_eof + } + } + + + def _write_good_performance(self, file, with_region=False): + if with_region: + file.write('val = 100\n') + self._write_marker_enable(file) + + file.write('val = 1.9\n') + file.write('val = 2.1\n') + file.write('val = 1.9\n') + file.write('val = 2.1\n') + + if with_region: + self._write_marker_disable(file) + file.write('val = 100\n') + + file.close() + + + def _write_bad_performance(self, file, with_region=False): + if with_region: + file.write('val = -100\n') + self._write_marker_enable(file) + + file.write('val = 1.9\n') + file.write('val = 2.1\n') + file.write('val = 100\n') + + if with_region: + self._write_marker_disable(file) + file.write('val = -100\n') + + file.close() + + + def is_parser_clear(self, parser, **kwargs): + if parser.value != None: + return False + + if parser.reference != None: + return False + + if parser.count != 0: + return False + + return True diff --git a/unittests/test_pipeline.py b/unittests/test_pipeline.py new file mode 100644 index 0000000000..7b96496fbc --- /dev/null +++ b/unittests/test_pipeline.py @@ -0,0 +1,772 @@ +import os +import shutil +import stat +import tempfile +import unittest + +import reframe.settings as settings + +from reframe.core.pipeline import * +from reframe.core.exceptions import ReframeError, CompilationError +from reframe.core.modules import * +from reframe.frontend.loader import * +from reframe.frontend.resources import ResourcesManager +from reframe.utility.functions import standard_threshold + +from unittests.fixtures import TEST_MODULES, TEST_SITE_CONFIG +from unittests.fixtures import system_with_scheduler + + +class TestRegression(unittest.TestCase): + def setUp(self): + module_path_add([TEST_MODULES]) + + # Load a system configuration + self.site_config = SiteConfiguration() + self.site_config.load_from_dict(TEST_SITE_CONFIG) + self.system = self.site_config.systems['testsys'] + self.partition = self.system.partition('gpu') + self.progenv = self.partition.environment('builtin-gcc') + + self.resourcesdir = tempfile.mkdtemp(dir='unittests') + self.loader = RegressionCheckLoader(['unittests/resources']) + self.resources = ResourcesManager(prefix=self.resourcesdir) + + + def tearDown(self): + shutil.rmtree(self.resourcesdir, ignore_errors=True) + + + def setup_from_site(self): + self.partition = system_with_scheduler(None) + + # pick the first environment of partition + if self.partition.environs: + self.progenv = self.partition.environs[0] + + + def replace_prefix(self, filename, new_prefix): + basename = os.path.basename(filename) + return os.path.join(new_prefix, basename) + + + def keep_files_list(self, test, compile_only = False): + ret = [ self.replace_prefix(test.stdout, test.outputdir), + self.replace_prefix(test.stderr, test.outputdir) ] + + if not compile_only: + ret.append(self.replace_prefix(test.job.script_filename, + test.outputdir)) + + ret.extend([ self.replace_prefix(f, test.outputdir) + for f in test.keep_files ]) + return ret + + + def test_environ_setup(self): + test = self.loader.load_from_file( + 'unittests/resources/hellocheck.py', + system=self.system, resources=self.resources + )[0] + + # Use test environment for the regression check + test.valid_prog_environs = [ self.progenv.name ] + test.modules = [ 'testmod_foo' ] + test.variables = { '_FOO_' : '1', '_BAR_' : '2' } + test.local = True + + test.setup(self.partition, self.progenv) + for m in test.modules: + self.assertTrue(module_present(m)) + + for k, v in test.variables.items(): + self.assertEqual(os.environ[k], v) + + # Manually unload the environment + self.progenv.unload() + + + def _run_test(self, test, compile_only=False, performance_result=True): + test.setup(self.partition, self.progenv) + test.compile() + test.run() + test.wait() + self.assertTrue(test.check_sanity()) + self.assertEqual(test.check_performance(), performance_result) + test.cleanup(remove_files=True) + self.assertFalse(os.path.exists(test.stagedir)) + for f in self.keep_files_list(test, compile_only): + self.assertTrue(os.path.exists(f)) + + + @unittest.skipIf(not system_with_scheduler(None), + 'job submission not supported') + def test_hellocheck(self): + self.setup_from_site() + test = self.loader.load_from_file( + 'unittests/resources/hellocheck.py', + system=self.system, resources=self.resources + )[0] + + # Use test environment for the regression check + test.valid_prog_environs = [ self.progenv.name ] + self._run_test(test) + + + @unittest.skipIf(not system_with_scheduler(None), + 'job submission not supported') + def test_hellocheck_make(self): + self.setup_from_site() + test = self.loader.load_from_file( + 'unittests/resources/hellocheck_make.py', + system=self.system, resources=self.resources + )[0] + + # Use test environment for the regression check + test.valid_prog_environs = [ self.progenv.name ] + self._run_test(test) + + + def test_hellocheck_local(self): + test = self.loader.load_from_file( + 'unittests/resources/hellocheck.py', + system=self.system, resources=self.resources + )[0] + + # Use test environment for the regression check + test.valid_prog_environs = [ self.progenv.name ] + + # Test also the prebuild/postbuild functionality + test.prebuild_cmd = [ 'touch prebuild' ] + test.postbuild_cmd = [ 'touch postbuild' ] + test.keepfiles = [ 'prebuild', 'postbuild' ] + + # Force local execution of the test + test.local = True + self._run_test(test) + + + def test_run_only(self): + test = RunOnlyRegressionTest('runonlycheck', + 'unittests/resources', + resources=self.resources, + system=self.system) + test.executable = './hello.sh' + test.executable_opts = ['Hello, World!'] + test.local = True + test.valid_prog_environs = [ self.progenv.name ] + test.valid_systems = [ self.system.name ] + test.sanity_patterns = { + '-' : { 'Hello, World\!' : [] } + } + self._run_test(test) + + + def test_compile_only_failure(self): + test = CompileOnlyRegressionTest('compileonlycheck', + 'unittests/resources', + resources=self.resources, + system=self.system) + test.sourcepath = 'compiler_failure.c' + test.valid_prog_environs = [ self.progenv.name ] + test.valid_systems = [ self.system.name ] + test.setup(self.partition, self.progenv) + self.assertRaises(CompilationError, test.compile) + + + def test_compile_only_warning(self): + test = CompileOnlyRegressionTest('compileonlycheckwarning', + 'unittests/resources', + resources=self.resources, + system=self.system) + test.sourcepath = 'compiler_warning.c' + self.progenv.cflags = '-Wall' + test.valid_prog_environs = [ self.progenv.name ] + test.valid_systems = [ self.system.name ] + test.sanity_patterns = { + '&2': {'warning': []} + } + self._run_test(test, compile_only=True) + + + def test_supports_system(self): + test = self.loader.load_from_file( + 'unittests/resources/hellocheck.py', + system=self.system, resources=self.resources + )[0] + test.current_system = System('testsys') + + test.valid_systems = [ '*' ] + self.assertTrue(test.supports_system('gpu')) + self.assertTrue(test.supports_system('login')) + self.assertTrue(test.supports_system('testsys:gpu')) + self.assertTrue(test.supports_system('testsys:login')) + + test.valid_systems = [ 'testsys' ] + self.assertTrue(test.supports_system('gpu')) + self.assertTrue(test.supports_system('login')) + self.assertTrue(test.supports_system('testsys:gpu')) + self.assertTrue(test.supports_system('testsys:login')) + + test.valid_systems = [ 'testsys:gpu' ] + self.assertTrue(test.supports_system('gpu')) + self.assertFalse(test.supports_system('login')) + self.assertTrue(test.supports_system('testsys:gpu')) + self.assertFalse(test.supports_system('testsys:login')) + + test.valid_systems = [ 'testsys:login' ] + self.assertFalse(test.supports_system('gpu')) + self.assertTrue(test.supports_system('login')) + self.assertFalse(test.supports_system('testsys:gpu')) + self.assertTrue(test.supports_system('testsys:login')) + + test.valid_systems = [ 'foo' ] + self.assertFalse(test.supports_system('gpu')) + self.assertFalse(test.supports_system('login')) + self.assertFalse(test.supports_system('testsys:gpu')) + self.assertFalse(test.supports_system('testsys:login')) + + +class TestRegressionOutputScan(unittest.TestCase): + def setUp(self): + self.system = System('testsys') + self.system.partitions.append(SystemPartition('gpu')) + + self.resourcesdir = tempfile.mkdtemp(dir='unittests') + self.resources = ResourcesManager(prefix=self.resourcesdir) + self.test = RegressionTest('test_performance', + 'unittests/resources', + resources=self.resources, + system=self.system) + + self.test.current_system = self.system + self.test.current_partition = self.system.partition('gpu') + self.test.reference = { + 'testsys' : { + 'value1' : (1.4, -0.1, 0.1), + 'value2' : (1.7, -0.1, 0.1), + }, + 'testsys:gpu' : { + 'value3' : (3.1, -0.1, 0.1), + } + } + + self.perf_file = tempfile.NamedTemporaryFile(mode='wt', delete=False) + self.output_file = tempfile.NamedTemporaryFile(mode='wt', delete=False) + self.test.perf_patterns = { + self.perf_file.name : { + 'performance1 = (?P\S+)' : [ + ('value1', float, standard_threshold) + ], + 'performance2 = (?P\S+)' : [ + ('value2', float, standard_threshold) + ], + 'performance3 = (?P\S+)' : [ + ('value3', float, standard_threshold) + ] + } + } + + self.test.sanity_patterns = { + self.output_file.name : { + 'result = success' : [] + } + } + self.test.stagedir = self.test.prefix + + + def tearDown(self): + self.perf_file.close() + self.output_file.close() + os.remove(self.perf_file.name) + os.remove(self.output_file.name) + shutil.rmtree(self.resourcesdir) + + + def write_performance_output(self, file = None, **kwargs): + if not file: + file = self.perf_file + + for k, v in kwargs.items(): + file.write('%s = %s\n' % (k, v)) + + file.close() + + + def custom_sanity(self, value, reference, **kwargs): + return value == 'success' + + + # custom threshold function + def custom_threshold(self, value, reference, **kwargs): + return value >= reference*0.9 and value <= reference*1.1 + + + def test_success(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.output_file.write('result = success\n') + self.output_file.close() + self.assertTrue(self.test.check_sanity()) + self.assertTrue(self.test.check_performance()) + + + def test_sanity_failure(self): + self.output_file.write('result = failure\n') + self.output_file.close() + self.assertFalse(self.test.check_sanity()) + + + def test_sanity_multiple_patterns(self): + self.output_file.write('result1 = success\n') + self.output_file.write('result2 = success\n') + self.output_file.close() + + # Simulate a pure sanity test; invalidate the reference values + self.test.reference = {} + self.test.sanity_patterns = { + self.output_file.name : { + 'result1 = success' : [], + 'result2 = success' : [] + } + } + self.assertTrue(self.test.check_sanity()) + + # Require more patterns to be present + self.test.sanity_patterns = { + self.output_file.name : { + 'result1 = success' : [], + 'result2 = success' : [], + 'result3 = success' : [] + } + } + self.assertFalse(self.test.check_sanity()) + + + def test_multiple_files(self): + + # Create multiple files following the same pattern + files = [ tempfile.NamedTemporaryFile(mode='wt', prefix='regtmp', + dir=self.test.prefix, + delete=False) + for i in range(0, 2) ] + + # Write the performance files + for f in files: + self.write_performance_output(f, + performance1=1.3, + performance2=1.8, + performance3=3.3) + + # Reset the performance patterns; also put relative paths + self.test.perf_patterns = { + 'regtmp*' : { + 'performance1 = (?P\S+)' : [ + ('value1', float, standard_threshold) + ], + 'performance2 = (?P\S+)' : [ + ('value2', float, standard_threshold) + ], + 'performance3 = (?P\S+)' : [ + ('value3', float, standard_threshold) + ], + } + } + + # Relative paths are resolved relative to stagedir + self.assertTrue(self.test.check_performance()) + + # Remove the performance files + for f in files: + os.remove(f.name) + + + def test_invalid_conversion(self): + self.write_performance_output(performance1='nodata', + performance2=1.8, + performance3=3.3) + self.assertRaises(ReframeError, self.test.check_performance) + + + def test_reference_file_not_found(self): + self.output_file.write('result = success\n') + self.output_file.close() + + # Remove read permissions + os.chmod(self.output_file.name, stat.S_IWUSR) + + self.assertRaises(ReframeError, self.test.check_sanity) + + + def test_below_threshold(self): + self.write_performance_output(performance1=1.0, + performance2=1.7, + performance3=3.1) + self.assertFalse(self.test.check_performance()) + + + def test_above_threshold(self): + self.write_performance_output(performance1=1.4, + performance2=2.7, + performance3=3.2) + self.assertFalse(self.test.check_performance()) + + + def test_strict_performance_check(self): + self.write_performance_output(performance1=1.4, + performance2=2.7, + performance3=3.2) + self.assertFalse(self.test.check_performance()) + + + def test_nostrict_performance_check(self): + self.write_performance_output(performance1=1.4, + performance2=2.7, + performance3=3.2) + self.test.strict_check = False + self.assertTrue(self.test.check_performance()) + + + def test_invalid_threshold(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + # Invalidate lower threshold + self.test.reference['testsys:value1'] = (1.4, -10, 0.1) + self.assertRaises(ReframeError, self.test.check_performance) + + self.test.reference['testsys:value1'] = (1.4, 0.1, 0.1) + self.assertRaises(ReframeError, self.test.check_performance) + + # Invalidate upper threshold + self.test.reference['testsys:value1'] = (1.4, -0.1, 10) + self.assertRaises(ReframeError, self.test.check_performance) + + self.test.reference['testsys:value1'] = (1.4, -0.1, -0.1) + self.assertRaises(ReframeError, self.test.check_performance) + + + def test_zero_reference(self): + self.test.reference = { + 'testsys' : { + 'value1' : (0.0, -0.1, 0.1), + 'value2' : (0.0, -0.1, 0.1), + 'value3' : (0.0, -0.1, 0.1), + } + } + + self.write_performance_output(performance1=0.05, + performance2=-0.05, + performance3=0.0) + self.assertTrue(self.test.check_performance()) + + + def test_zero_thresholds(self): + self.test.reference = { + 'testsys' : { + 'value1' : (1.4, 0.0, 0.0), + 'value2' : (1.7, 0.0, 0.0), + 'value3' : (3.1, 0.0, 0.0), + } + } + + self.write_performance_output(performance1=1.41, + performance2=1.69, + performance3=3.11) + self.assertFalse(self.test.check_performance()) + + + def test_unbounded(self): + self.test.reference = { + 'testsys' : { + 'value1' : (1.4, None, None), + 'value2' : (1.7, None, 0.1), + 'value3' : (3.1, -0.1, None), + } + } + + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.assertTrue(self.test.check_performance()) + + + def test_no_threshold(self): + self.test.reference = { + 'testsys' : { + 'value1' : (None, None, None), + 'value2' : (1.7, None, 0.1), + 'value3' : (3.1, -0.1, None), + } + } + + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.assertRaises(ReframeError, self.test.check_performance) + + + def test_pattern_not_found(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + foo=3.3) + self.assertFalse(self.test.check_performance()) + + + def test_custom_threshold(self): + self.test.reference = { + 'testsys' : { + 'value1' : 1.4, + 'value2' : 1.7, + 'value3' : 3.1, + } + } + + self.test.perf_patterns = { + self.perf_file.name : { + 'performance1 = (?P\S+)' : [ + ('value1', float, self.custom_threshold) + ], + 'performance2 = (?P\S+)' : [ + ('value2', float, self.custom_threshold) + ], + 'performance3 = (?P\S+)' : [ + ('value3', float, + lambda value, **kwargs: value >= 3.1) + ], + } + } + + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.assertTrue(self.test.check_performance()) + + + def test_sanity_tags(self): + self.test.reference = {} + self.test.sanity_patterns = { + self.output_file.name : { + 'result = (?P\S+)' : [ + ('result', str, self.custom_sanity) + ] + } + } + + self.output_file.write('result = success\n') + self.output_file.close() + self.assertTrue(self.test.check_sanity()) + + self.output_file = open(self.output_file.name, 'wt') + self.output_file.write('result = failure\n') + self.output_file.close() + self.assertFalse(self.test.check_sanity()) + + + def test_unknown_tag(self): + self.test.reference = { + 'testsys' : { + 'value1' : (1.4, -0.1, 0.1), + 'value2' : (1.7, -0.1, 0.1), + 'foo' : (3.1, -0.1, 0.1), + } + } + + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.assertRaises(ReframeError, self.test.check_performance) + + + def test_unknown_system(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.test.reference = { + 'testsys:login' : { + 'value1' : (1.4, -0.1, 0.1), + 'value2' : (1.7, -0.1, 0.1), + 'value3' : (3.1, -0.1, 0.1), + } + } + self.assertRaises(ReframeError, self.test.check_performance) + + + def test_default_reference(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.test.reference = { + '*' : { + 'value1' : (1.4, -0.1, 0.1), + 'value2' : (1.7, -0.1, 0.1), + 'value3' : (3.1, -0.1, 0.1), + } + } + + self.assertTrue(self.test.check_performance()) + + + def test_tag_resolution(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + + self.test.reference = { + 'testsys' : { + 'value1' : (1.4, -0.1, 0.1), + 'value2' : (1.7, -0.1, 0.1), + }, + '*' : { + 'value3' : (3.1, -0.1, 0.1), + } + } + self.assertTrue(self.test.check_performance()) + + + def test_negative_threshold_success(self): + self.write_performance_output(performance1=-1.3, + performance2=-1.8, + performance3=-3.3) + + self.test.reference = { + '*' : { + 'value1' : (-1.4, -0.1, 0.1), + 'value2' : (-1.7, -0.1, 0.1), + 'value3' : (-3.1, -0.1, 0.1), + } + } + + self.assertTrue(self.test.check_performance()) + + + def test_negative_threshold_failure(self): + self.write_performance_output(performance1=1.3, + performance2=1.8, + performance3=3.3) + self.test.reference = { + '*': { + 'value1': (-1.4, -0.1, 0.1), + 'value2': (-1.7, -0.1, 0.1), + 'value3': (-3.1, -0.1, 0.1), + } + } + self.assertFalse(self.test.check_performance()) + + + def test_negative_threshold_positive_ref(self): + self.write_performance_output(performance1=-1.3, + performance2=-1.8, + performance3=-3.3) + self.test.reference = { + '*': { + 'value1': (1.4, -0.1, 0.1), + 'value2': (1.7, -0.1, 0.1), + 'value3': (3.1, -0.1, 0.1), + } + } + self.assertFalse(self.test.check_performance()) + + + def test_eof_handler(self): + self.output_file.write('result = success\n') + self.output_file.write('result = success\n') + self.output_file.write('result = success\n') + self.output_file.write('\\e = success\n') + self.output_file.close() + + class Parser: + def __init__(self): + self.count = 0 + + def match_line(self, value, reference, **kwargs): + self.count += 1 + return True + + def match_eof(self, **kwargs): + return self.count == 3 + + + p = Parser() + self.test.sanity_patterns = { + self.output_file.name : { + '(?Presult = success)' : [ + ('success_string', str, p.match_line) + ], + + r'\\e = success' : [], + + '\e' : p.match_eof + }, + } + + self.assertTrue(self.test.check_sanity()) + self.assertIn('\e', + self.test.sanity_patterns[self.output_file.name].keys()) + + + def test_eof_handler_restore_on_failure(self): + self.output_file.write('result = success\n') + self.output_file.write('result = success\n') + self.output_file.close() + + class Parser: + def __init__(self): + self.count = 0 + + def match_line(self, value, reference, **kwargs): + self.count += 1 + return True + + def match_eof(self, **kwargs): + return self.count == 3 + + + p = Parser() + self.test.sanity_patterns = { + self.output_file.name : { + '(?Presult = success)' : [ + ('success_string', str, p.match_line) + ], + '\e' : p.match_eof + }, + } + + self.assertFalse(self.test.check_sanity()) + self.assertIn('\e', + self.test.sanity_patterns[self.output_file.name].keys()) + + + + def test_patterns_empty(self): + self.test.perf_patterns = {} + self.test.sanity_patterns = {} + self.assertFalse(self.test.check_sanity()) + self.assertFalse(self.test.check_performance()) + + + def test_patterns_empty(self): + self.test.perf_patterns = {} + self.test.sanity_patterns = {} + self.assertFalse(self.test.check_sanity()) + self.assertFalse(self.test.check_performance()) + + + def test_file_not_found(self): + self.test.stagedir = self.test.prefix + self.test.perf_patterns = { + 'foobar' : { + 'performance1 = (?P\S+)' : [ + ('value1', float, standard_threshold) + ], + 'performance2 = (?P\S+)' : [ + ('value2', float, standard_threshold) + ], + 'performance3 = (?P\S+)' : [ + ('value3', float, standard_threshold) + ], + } + } + + self.assertFalse(self.test.check_performance()) diff --git a/unittests/test_schedulers.py b/unittests/test_schedulers.py new file mode 100644 index 0000000000..c615e697f8 --- /dev/null +++ b/unittests/test_schedulers.py @@ -0,0 +1,207 @@ +import os +import re +import unittest + +from datetime import datetime +from tempfile import NamedTemporaryFile + +from reframe.core.environments import Environment +from reframe.core.launchers import * +from reframe.core.modules import module_path_add +from reframe.core.schedulers import * +from reframe.core.shell import BashScriptBuilder +from reframe.frontend.loader import autodetect_system, SiteConfiguration +from reframe.settings import settings + +from unittests.fixtures import TEST_MODULES, system_with_scheduler + + +class TestJobSubmission(unittest.TestCase): + def setUp(self): + module_path_add([TEST_MODULES]) + self.site_config = SiteConfiguration() + self.site_config.load_from_dict(settings.site_configuration) + + self.stdout_f = NamedTemporaryFile(dir='.', suffix='.out', delete=False) + self.stderr_f = NamedTemporaryFile(dir='.', suffix='.err', delete=False) + self.script_f = NamedTemporaryFile(dir='.', suffix='.sh', delete=False) + + # Close all files and let whoever interested to open them. Otherwise the + # test_loca_job may fail with a 'Text file busy' error + self.stdout_f.close() + self.stderr_f.close() + self.script_f.close() + + # Setup a slurm job + self.num_tasks = 4 + self.num_tasks_per_node = 2 + self.testjob = SlurmJob( + job_name='testjob', + job_environ_list=[ + Environment(name='foo', modules=['testmod_foo']) + ], + job_script_builder=BashScriptBuilder(login=True), + script_filename=self.script_f.name, + num_tasks=self.num_tasks, + num_tasks_per_node=self.num_tasks_per_node, + stdout=self.stdout_f.name, + stderr=self.stderr_f.name, + launcher=NativeSlurmLauncher + ) + self.testjob.pre_run = [ 'echo prerun', 'echo prerun' ] + self.testjob.post_run = [ 'echo postrun' ] + + + def setup_job(self, scheduler): + partition = system_with_scheduler(scheduler) + self.testjob.options += partition.access + + + def tearDown(self): + if os.path.exists(self.stdout_f.name): + os.remove(self.stdout_f.name) + + if os.path.exists(self.stderr_f.name): + os.remove(self.stderr_f.name) + + if os.path.exists(self.script_f.name): + os.remove(self.script_f.name) + + + def _test_job_submission(self, ignore_lines = None): + self.testjob.submit('hostname') + self.testjob.wait() + self.assertEqual(self.testjob.state, SLURM_JOB_COMPLETED) + self.assertEqual(self.testjob.exitcode, 0) + + # Check if job has run on the correct number of nodes + nodes = set() + num_tasks = 0 + num_prerun = 0 + num_postrun = 0 + before_run = True + with open(self.testjob.stdout) as f: + for line in f: + if ignore_lines and re.search(ignore_lines, line): + continue + + if before_run and re.search('^prerun', line): + num_prerun += 1 + elif not before_run and re.search('^postrun', line): + num_postrun += 1 + else: + # The rest of the lines must be from the job + nodes.add(line) + num_tasks += 1 + before_run = False + + self.assertEqual(2, num_prerun) + self.assertEqual(1, num_postrun) + self.assertEqual(num_tasks, self.num_tasks) + self.assertEqual(len(nodes), self.num_tasks / self.num_tasks_per_node) + + + def _test_jobstate_poll(self): + t_sleep = datetime.now() + self.testjob.submit('sleep 3') + self.testjob.wait() + t_sleep = datetime.now() - t_sleep + + self.assertEqual(self.testjob.state, SLURM_JOB_COMPLETED) + self.assertEqual(self.testjob.exitcode, 0) + self.assertGreaterEqual(t_sleep.seconds, 3) + + + @unittest.skipIf(not system_with_scheduler('nativeslurm'), + 'native SLURM not supported') + def test_job_submission_slurm(self): + self.setup_job('nativeslurm') + self._test_job_submission() + + + @unittest.skipIf(not system_with_scheduler('nativeslurm'), + 'native SLURM not supported') + def test_jobstate_poll_slurm(self): + self.setup_job('nativeslurm') + self._test_jobstate_poll() + + + @unittest.skipIf(not system_with_scheduler('slurm+alps'), + 'SLURM+ALPS not supported') + def test_job_submission_alps(self): + from reframe.launchers import AlpsLauncher + + self.setup_job('slurm+alps') + self.testjob.launcher = AlpsLauncher(self.testjob) + self._test_job_submission(ignore_lines='^Application (\d+) resources\:') + + + @unittest.skipIf(not system_with_scheduler('slurm+alps'), + 'SLURM+ALPS not supported') + def test_jobstate_poll_alps(self): + from reframe.launchers import AlpsLauncher + + self.setup_job('slurm+alps') + self.testjob.launcher = AlpsLauncher(self.testjob) + self._test_jobstate_poll() + + + def test_local_job(self): + + self.testjob = LocalJob(job_name='localjob', + job_environ_list=[], + job_script_builder=BashScriptBuilder(), + stdout=self.stdout_f.name, + stderr=self.stderr_f.name, + script_filename=self.script_f.name, + time_limit=(0, 0, 3)) + self.testjob.submit('sleep 2 && echo hello') + self.testjob.wait() + self.assertEqual(self.testjob.state, LOCAL_JOB_SUCCESS) + self.assertEqual(self.testjob.exitcode, 0) + with open(self.testjob.stdout) as f: + self.assertEqual(f.read(), 'hello\n') + + def test_local_job_timelimit(self): + self.testjob = LocalJob(job_name='localjob', + job_environ_list=[], + job_script_builder=BashScriptBuilder(), + stdout=self.stdout_f.name, + stderr=self.stderr_f.name, + script_filename=self.script_f.name, + time_limit=(0, 0, 2)) + t_job = datetime.now() + self.testjob.submit('echo before && sleep 10 && echo after') + self.testjob.wait() + t_job = datetime.now() - t_job + self.assertEqual(self.testjob.state, LOCAL_JOB_TIMEOUT) + self.assertNotEqual(self.testjob.exitcode, 0) + with open(self.testjob.stdout) as f: + self.assertEqual(f.read(), 'before\n') + + self.assertGreaterEqual(t_job.seconds, 2) + self.assertLess(t_job.seconds, 10) + + + def test_launcher_wrapper_native_slurm(self): + builder = BashScriptBuilder() + ddt_launcher = LauncherWrapper(NativeSlurmLauncher(None), + 'ddt', '-o foo.out'.split()) + ddt_launcher.emit_run_command('hostname', builder) + script_text = builder.finalise() + self.assertIsNone(re.search('^\s*srun', script_text, re.MULTILINE)) + self.assertIsNotNone(re.search('^ddt\s+-o\s+foo\.out\s+srun\s+hostname', + script_text, re.MULTILINE)) + + + def test_launcher_wrapper_alps(self): + builder = BashScriptBuilder() + ddt_launcher = LauncherWrapper(AlpsLauncher(None), + 'ddt', '-o foo.out'.split()) + ddt_launcher.emit_run_command('hostname', builder) + script_text = builder.finalise() + self.assertIsNone(re.search('^\s*aprun', script_text, re.MULTILINE)) + self.assertIsNotNone( + re.search('^ddt\s+-o\s+foo\.out\s+aprun\s+-B\s+hostname', + script_text, re.MULTILINE) + ) diff --git a/unittests/test_utility.py b/unittests/test_utility.py new file mode 100644 index 0000000000..f1fcc9e57b --- /dev/null +++ b/unittests/test_utility.py @@ -0,0 +1,131 @@ +import os +import shutil +import stat +import tempfile +import unittest + +import reframe.utility.os as os_ext + +from reframe.core.environments import EnvironmentSnapshot +from reframe.core.exceptions import ReframeError, CommandError +from reframe.core.modules import * +from reframe.utility.functions import * + +from unittests.fixtures import TEST_MODULES + +class TestOSTools(unittest.TestCase): + def test_command_success(self): + completed = os_ext.run_command('echo foobar') + self.assertEqual(completed.returncode, 0) + self.assertEqual(completed.stdout, 'foobar\n') + + + def test_command_error(self): + self.assertRaises(CommandError, os_ext.run_command, + 'false', 'check=True') + + + def test_command_timeout(self): + try: + os_ext.run_command('sleep 3', timeout=2) + self.fail('Expected timeout') + except CommandError as e: + self.assertEqual(e.timeout, 2) + + + def test_command_async(self): + from datetime import datetime + + t_launch = datetime.now() + t_sleep = t_launch + proc = os_ext.run_command_async('sleep 1') + t_launch = datetime.now() - t_launch + + proc.wait() + t_sleep = datetime.now() - t_sleep + + # Now check the timings + self.assertLess(t_launch.seconds, 1) + self.assertGreaterEqual(t_sleep.seconds, 1) + + + def test_grep(self): + self.assertTrue(os_ext.grep_command_output(cmd='echo hello', + pattern='hello')) + self.assertFalse(os_ext.grep_command_output(cmd='echo hello', + pattern='foo')) + + def test_copytree(self): + dir_src = tempfile.mkdtemp() + dir_dst = tempfile.mkdtemp() + + self.assertRaises(OSError, shutil.copytree, dir_src, dir_dst) + try: + os_ext.copytree(dir_src, dir_dst) + except Exception as e: + self.fail('custom copytree failed: %s' % e) + + shutil.rmtree(dir_src) + shutil.rmtree(dir_dst) + + + def test_inpath(self): + self.assertTrue(os_ext.inpath('/foo/bin', '/bin:/foo/bin:/usr/bin')) + self.assertFalse(os_ext.inpath('/foo/bin', '/bin:/usr/local/bin')) + + + def test_subdirs(self): + # Create a temporary directory structure + # foo/ + # bar/ + # boo/ + # goo/ + # loo/ + # bar/ + prefix = tempfile.mkdtemp() + os.makedirs(os.path.join(prefix, 'foo', 'bar'), exist_ok=True) + os.makedirs(os.path.join(prefix, 'foo', 'bar', 'boo'), exist_ok=True) + os.makedirs(os.path.join(prefix, 'foo', 'goo'), exist_ok=True) + os.makedirs(os.path.join(prefix, 'loo', 'bar'), exist_ok=True) + + # Try to fool the algorithm by adding normal files + os.mknod(os.path.join(prefix, 'foo', 'bar', 'file.txt'), stat.S_IFREG) + os.mknod(os.path.join(prefix, 'loo', 'file.txt'), stat.S_IFREG) + + expected_subdirs = { prefix, + os.path.join(prefix, 'foo'), + os.path.join(prefix, 'foo', 'bar'), + os.path.join(prefix, 'foo', 'bar', 'boo'), + os.path.join(prefix, 'foo', 'goo'), + os.path.join(prefix, 'loo'), + os.path.join(prefix, 'loo', 'bar') } + + returned_subdirs = os_ext.subdirs(prefix) + self.assertEqual([prefix], returned_subdirs) + + returned_subdirs = os_ext.subdirs(prefix, recurse=True) + self.assertEqual(expected_subdirs, set(returned_subdirs)) + shutil.rmtree(prefix) + + +class TestUtilityFunctions(unittest.TestCase): + def test_standard_threshold(self): + self.assertTrue(standard_threshold(0.9, (1.0, -0.2, 0.2))) + self.assertTrue(standard_threshold(0.9, (1.0, None, 0.2))) + self.assertTrue(standard_threshold(0.9, (1.0, -0.2, None))) + self.assertTrue(standard_threshold(0.9, (1.0, None, None))) + + self.assertFalse(standard_threshold(0.5, (1.0, -0.2, 0.2))) + self.assertFalse(standard_threshold(0.5, (1.0, -0.2, None))) + self.assertFalse(standard_threshold(1.5, (1.0, -0.2, 0.2))) + self.assertFalse(standard_threshold(1.5, (1.0, None, 0.2))) + + self.assertRaises(ReframeError, standard_threshold, 0.9, 1.0) + self.assertRaises(ReframeError, standard_threshold, 0.9, (1.0,)) + self.assertRaises(ReframeError, standard_threshold, 0.9, (1.0, None)) + + + def test_always_true(self): + self.assertTrue(always_true(0, None)) + self.assertTrue(always_true(230, 321.)) + self.assertTrue(always_true('foo', 232, foo=12, bar='h'))