Add development scripts to facilitate packaging (#46)

* add packaging scripts

* fix

dev_tools/packaging/produce-package.sh

@@ -0,0 +1,63 @@
+#!/usr/bin/env bash
+
+# Copyright 2018 The OpenFermion Developers
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+################################################################################
+# Produces wheels that can be uploaded to the pypi package repository.
+#
+# First argument must be the output directory. Second argument is an optional
+# version specifier. If not set, the version from `_version.py` is used. If set,
+# it overwrites `_version.py`.
+#
+# Usage:
+#     dev_tools/packaging/produce-package.sh output_dir [version]
+################################################################################
+
+PROJECT_NAME=openfermionpyscf
+
+set -e
+
+if [ -z "${1}" ]; then
+  echo -e "\e[31mNo output directory given.\e[0m"
+  exit 1
+fi
+out_dir=$(realpath "${1}")
+
+SPECIFIED_VERSION="${2}"
+
+# Get the working directory to the repo root.
+cd "$( dirname "${BASH_SOURCE[0]}" )"
+repo_dir=$(git rev-parse --show-toplevel)
+cd ${repo_dir}
+
+# Make a clean copy of HEAD, without files ignored by git (but potentially kept by setup.py).
+if [ ! -z "$(git status --short)" ]; then
+    echo -e "\e[31mWARNING: You have uncommitted changes. They won't be included in the package.\e[0m"
+fi
+tmp_git_dir=$(mktemp -d "/tmp/produce-package-git.XXXXXXXXXXXXXXXX")
+trap "{ rm -rf ${tmp_git_dir}; }" EXIT
+cd "${tmp_git_dir}"
+git init --quiet
+git fetch ${repo_dir} HEAD --quiet --depth=1
+git checkout FETCH_HEAD -b work --quiet
+if [ ! -z "${SPECIFIED_VERSION}" ]; then
+    echo '__version__ = "'"${SPECIFIED_VERSION}"'"' > "${tmp_git_dir}/${PROJECT_NAME}/_version.py"
+fi
+
+# Python wheel.
+echo "Producing python package files..."
+python3 setup.py -q sdist -d "${out_dir}"
+
+ls "${out_dir}"

dev_tools/packaging/publish-dev-package.sh

@@ -0,0 +1,112 @@
+#!/usr/bin/env bash
+
+# Copyright 2018 The OpenFermion Developers
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+################################################################################
+# Produces and uploads dev-version wheels to a pypi package repository. Uploads
+# to the test pypi repository unless the --prod switch is added.
+#
+# The pypi credentials given to twine are specified via environment variables.
+#
+# Usage:
+#     export TEST_TWINE_USERNAME=...
+#     export TEST_TWINE_PASSWORD=...
+#     export PROD_TWINE_USERNAME=...
+#     export PROD_TWINE_PASSWORD=...
+#     dev_tools/packaging/publish-dev-package.sh EXPECTED_VERSION [--test|--prod]
+#
+# The uploaded package can be installed with pip, but if it's the test version
+# then the requirements must be installed separately first (because they do not
+# all exist on test pypi).
+#
+# Prod installation:
+#
+#     pip install openfermionpyscf==VERSION_YOU_UPLOADED
+#
+# Test installation:
+#
+#     pip install -r requirements.txt
+#     pip install --index-url https://test.pypi.org/simple/ openfermionpyscf==VERSION_YOU_UPLOADED
+################################################################################
+
+PROJECT_NAME=openfermionpyscf
+set -e
+trap "{ echo -e '\e[31mFAILED\e[0m'; }" ERR
+
+EXPECTED_VERSION=$1
+PROD_SWITCH=$2
+
+if [ -z "${EXPECTED_VERSION}" ]; then
+    echo -e "\e[31mFirst argument must be the expected version.\e[0m"
+    exit 1
+fi
+if [[ "${EXPECTED_VERSION}" != *dev* ]]; then
+  echo -e "\e[31mExpected version must include 'dev'.\e[0m"
+  exit 1
+fi
+ACTUAL_VERSION_LINE=$(cat "${PROJECT_NAME}/_version.py" | tail -n 1)
+if [ "${ACTUAL_VERSION_LINE}" != '__version__ = "'"${EXPECTED_VERSION}"'"' ]; then
+  echo -e "\e[31mExpected version (${EXPECTED_VERSION}) didn't match the one in ${PROJECT_NAME}/_version.py (${ACTUAL_VERSION_LINE}).\e[0m"
+  exit 1
+fi
+
+if [ -z "${PROD_SWITCH}" ] || [ "${PROD_SWITCH}" = "--test" ]; then
+    PYPI_REPOSITORY_FLAG="--repository-url=https://test.pypi.org/legacy/"
+    PYPI_REPO_NAME="TEST"
+    USERNAME="${TEST_TWINE_USERNAME}"
+    PASSWORD="${TEST_TWINE_PASSWORD}"
+    if [ -z "${USERNAME}" ]; then
+      echo -e "\e[31mTEST_TWINE_USERNAME environment variable must be set.\e[0m"
+      exit 1
+    fi
+    if [ -z "${PASSWORD}" ]; then
+      echo -e "\e[31mTEST_TWINE_PASSWORD environment variable must be set.\e[0m"
+      exit 1
+    fi
+elif [ "${PROD_SWITCH}" = "--prod" ]; then
+    PYPI_REPOSITORY_FLAG=''
+    PYPI_REPO_NAME="PROD"
+    USERNAME="${PROD_TWINE_USERNAME}"
+    PASSWORD="${PROD_TWINE_PASSWORD}"
+    if [ -z "${USERNAME}" ]; then
+      echo -e "\e[31mPROD_TWINE_USERNAME environment variable must be set.\e[0m"
+      exit 1
+    fi
+    if [ -z "${PASSWORD}" ]; then
+      echo -e "\e[31mPROD_TWINE_PASSWORD environment variable must be set.\e[0m"
+      exit 1
+    fi
+else
+    echo -e "\e[31mSecond argument must be empty, '--test' or '--prod'.\e[0m"
+    exit 1
+fi
+
+
+UPLOAD_VERSION="${EXPECTED_VERSION}$(date "+%Y%m%d%H%M%S")"
+echo -e "Producing package with version \e[33m\e[100m${UPLOAD_VERSION}\e[0m to upload to \e[33m\e[100m${PYPI_REPO_NAME}\e[0m pypi repository"
+
+# Get the working directory to the repo root.
+cd "$( dirname "${BASH_SOURCE[0]}" )"
+cd "$(git rev-parse --show-toplevel)"
+
+# Temporary workspace.
+tmp_package_dir=$(mktemp -d "/tmp/publish-dev-package_package.XXXXXXXXXXXXXXXX")
+trap "{ rm -rf ${tmp_package_dir}; }" EXIT
+
+# Produce packages.
+dev_tools/packaging/produce-package.sh "${tmp_package_dir}" "${UPLOAD_VERSION}"
+twine upload --username="${USERNAME}" --password="${PASSWORD}" ${PYPI_REPOSITORY_FLAG} "${tmp_package_dir}/*"
+
+echo -e "\e[32mUploaded package with version ${UPLOAD_VERSION} to ${PYPI_REPO_NAME} pypi repository\e[0m"

dev_tools/packaging/verify-published-package.sh

@@ -0,0 +1,88 @@
+#!/usr/bin/env bash
+
+# Copyright 2018 The OpenFermion Developers
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+################################################################################
+# Downloads and tests openfermionpyscf wheels from the pypi package repository. Uses the
+# prod pypi repository unless the --test switch is added.
+#
+# CAUTION: when targeting the test pypi repository, this script assumes that the
+# local version of openfermionpyscf has the same dependencies as the remote one (because the
+# dependencies must be installed from the non-test pypi repository). If the
+# dependencies disagree, the tests can spuriously fail.
+#
+# Usage:
+#     dev_tools/packaging/verify-published-package.sh PACKAGE_VERSION [--test|--prod]
+################################################################################
+
+set -e
+trap "{ echo -e '\e[31mFAILED\e[0m'; }" ERR
+
+
+PROJECT_NAME=openfermionpyscf
+PROJECT_VERSION=$1
+PROD_SWITCH=$2
+
+if [ -z "${PROJECT_VERSION}" ]; then
+    echo -e "\e[31mFirst argument must be the package version to test.\e[0m"
+    exit 1
+fi
+
+if [ "${PROD_SWITCH}" = "--test" ]; then
+    PYPI_REPOSITORY_FLAG="--index-url=https://test.pypi.org/simple/"
+    PYPI_REPO_NAME="TEST"
+elif [ -z "${PROD_SWITCH}" ] || [ "${PROD_SWITCH}" = "--prod" ]; then
+    PYPI_REPOSITORY_FLAG=''
+    PYPI_REPO_NAME="PROD"
+else
+    echo -e "\e[31mSecond argument must be empty, '--prod' or '--test'.\e[0m"
+    exit 1
+fi
+
+# Find the repo root.
+cd "$( dirname "${BASH_SOURCE[0]}" )"
+REPO_ROOT="$(git rev-parse --show-toplevel)"
+
+# Temporary workspace.
+tmp_dir=$(mktemp -d "/tmp/verify-published-package.XXXXXXXXXXXXXXXX")
+cd "${tmp_dir}"
+trap "{ rm -rf ${tmp_dir}; }" EXIT
+
+# Test both the python 2 and python 3 versions.
+for PYTHON_VERSION in python2 python3; do
+    # Prepare.
+    RUNTIME_DEPS_FILE="${REPO_ROOT}/requirements.txt"
+    echo -e "\n\e[32m${PYTHON_VERSION}\e[0m"
+    echo "Working in a fresh virtualenv at ${tmp_dir}/${PYTHON_VERSION}"
+    virtualenv --quiet "--python=/usr/bin/${PYTHON_VERSION}" "${tmp_dir}/${PYTHON_VERSION}"
+
+    # Install package.
+    if [ "${PYPI_REPO_NAME}" == "TEST" ]; then
+        echo "Pre-installing dependencies since they don't all exist in TEST pypi"
+        "${tmp_dir}/${PYTHON_VERSION}/bin/pip" install --quiet -r "${RUNTIME_DEPS_FILE}"
+    fi
+    echo Installing "${PROJECT_NAME}==${PROJECT_VERSION} from ${PYPI_REPO_NAME} pypi"
+    "${tmp_dir}/${PYTHON_VERSION}/bin/pip" install --quiet ${PYPI_REPOSITORY_FLAG} "${PROJECT_NAME}==${PROJECT_VERSION}"
+
+    # Run tests.
+    echo Installing pytest
+    "${tmp_dir}/${PYTHON_VERSION}/bin/pip" install --quiet pytest
+    PY_VER=$(ls "${tmp_dir}/${PYTHON_VERSION}/lib")
+    echo Running tests
+    "${tmp_dir}/${PYTHON_VERSION}/bin/pytest" --quiet --disable-pytest-warnings "${tmp_dir}/${PYTHON_VERSION}/lib/${PY_VER}/site-packages/${PROJECT_NAME}"
+done
+
+echo
+echo -e '\e[32mVERIFIED\e[0m'

openfermionpyscf/_version.py

@@ -11,4 +11,4 @@
 #   limitations under the License.
 
 """Define version number here and read it from setup.py automatically"""
-__version__ = "0.3"
+__version__ = "0.4.dev"