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gamess memory changes #421

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loriab wants to merge 1 commit into MolSSI:master from loriab:taylor_gamess_mem

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loriab commented Aug 8, 2023

Description

This was originally proposed in #401 but there was some trouble #401 (review) so separated out. Taylor reports that the system__mwords change needed to run GAMESS on Perlmutter.

Changelog description

Status

Code base linted
Ready to go


          gamess memory changes

codecov bot commented Aug 8, 2023 •

edited

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Codecov Report

Merging #421 (5267495) into master (034fd1a) will not change coverage.
The diff coverage is n/a.

Additional details and impacted files

github-advanced-security bot found potential problems

View reviewed changes

qcengine/programs/gamess/runner.py

+                              mwords, memddi = self._partition(mwords_total, mem_frac_replicated, config.ncores)
+                              # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
+                              trial_opts = copy.deepcopy(opts)
+                              trial_opts["contrl__exetyp"] = "check"

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

qcengine/programs/gamess/runner.py

+                              # DEBUG print(f"loop {mwords_total=} {mem_frac_replicated=} {config.ncores=} -> repl: {mwords=} dist: {memddi=} -> percore={memddi/config.ncores + mwords} tot={memddi + config.ncores * mwords}\n")
+                              trial_opts = copy.deepcopy(opts)
+                              trial_opts["contrl__exetyp"] = "check"
+                              trial_opts["system__parall"] = not (config.ncores == 1)

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

qcengine/programs/gamess/runner.py

+                              trial_opts = copy.deepcopy(opts)
+                              trial_opts["contrl__exetyp"] = "check"
+                              trial_opts["system__parall"] = not (config.ncores == 1)
+                              trial_opts["system__mwords"] = mwords

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

qcengine/programs/gamess/runner.py

+                              trial_opts["contrl__exetyp"] = "check"
+                              trial_opts["system__parall"] = not (config.ncores == 1)
+                              trial_opts["system__mwords"] = mwords
+                              trial_opts["system__memddi"] = memddi

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

qcengine/programs/gamess/runner.py

+                              elif "EXECUTION OF GAMESS TERMINATED -ABNORMALLY-" in dexe["stdout"]:
+                                  pass
+                              else:
+                                  opts["system__mwords"] = mwords

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

qcengine/programs/gamess/runner.py

+                                  pass
+                              else:
+                                  opts["system__mwords"] = mwords
+                                  opts["system__memddi"] = memddi

Check failure

Code scanning / CodeQL

Modification of parameter with default Error

This expression mutates a

default value

.

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