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Conda latest

Conda latest #1722

Workflow file for this run

name: Conda latest
on:
release:
types:
- released
- prereleased
schedule:
- cron: "0 0 * * *"
workflow_dispatch:
defaults:
run:
shell: bash -l {0}
jobs:
test:
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenEye=${{ matrix.openeye }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-12]
python-version: ["3.10"]
openeye: ["true", "false"]
env:
CI_OS: ${{ matrix.os }}
OPENEYE: ${{ matrix.openeye }}
PYVER: ${{ matrix.python-version }}
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
PACKAGE: openff-toolkit
steps:
- uses: actions/checkout@v4
- name: Vanilla install from conda
uses: mamba-org/setup-micromamba@v1
if: ${{ matrix.openeye == 'false' }}
with:
environment-file: devtools/conda-envs/conda.yaml
create-args: >-
python=${{ matrix.python-version }}
# default - will pull down 2.0 which we don't want!
# micromamba-version: latest
# pin to latest 1.x release
micromamba-version: "1.5.10-0"
- name: Install from conda with OpenEye
uses: mamba-org/setup-micromamba@v1
if: ${{ matrix.openeye == 'true' }}
with:
environment-file: devtools/conda-envs/conda_oe.yaml
create-args: >-
python=${{ matrix.python-version }}
# default - will pull down 2.0 which we don't want!
# micromamba-version: latest
# pin to latest 1.x release
micromamba-version: "1.5.10-0"
- name: Additional info about the build
run: |
uname -a
df -h
ulimit -a
- name: Make oe_license.txt file from GH org secret "OE_LICENSE"
env:
OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
run: |
echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
- name: Environment Information
run: |
conda info
conda list
- name: Check installed toolkits
run: |
# Checkout the state of the repo as of the last release (including RCs)
export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
git fetch --tags
git checkout tags/$LATEST_TAG
git log -1 | cat
if [[ "$OPENEYE" == true ]]; then
python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert OPENEYE_AVAILABLE, 'OpenEye unavailable'"
fi
if [[ "$OPENEYE" == false ]]; then
if [[ $(conda list | grep openeye-toolkits) ]]; then
micromamba remove --force openeye-toolkits --yes
fi
python -c "from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE; assert not OPENEYE_AVAILABLE, 'OpenEye unexpectedly found'"
fi
- name: Check that correct OFFTK version was installed
run: |
# Go up one directory to ensure that we don't just load the OFFTK from the checked-out repo
cd ../
export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
export FOUND_VER=$(python -c "import openff.toolkit; print(openff.toolkit.__version__)")
echo "Latest tag is"
echo $LATEST_TAG
echo "Found version is"
echo $FOUND_VER
if [[ $LATEST_TAG != $FOUND_VER ]];
then echo "Version mismatch"
exit 1
fi
cd openff-toolkit
- name: Test the package
run: |
python -m pip install utilities/test_plugins
pwd
ls
if [[ "$OPENEYE" == true ]]; then
python -c "import openff.toolkit; print(openff.toolkit.__file__)"
python -c "import openeye; print(openeye.oechem.OEChemIsLicensed())"
fi
PYTEST_ARGS=" -r fE --tb=short --runslow openff/toolkit/_tests/conftest.py"
PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_links.py"
pytest $PYTEST_ARGS openff
- name: Run example scripts
run: |
pytest $PYTEST_ARGS openff/toolkit/_tests/test_examples.py
- name: Run example notebooks
run: |
# External examples are temporarily skipped due to parmed incompatibility https://github.com/openforcefield/openff-toolkit/issues/1532
python -m pytest -r fE -v -x --tb=short --nbval-lax --ignore=examples/deprecated --ignore=examples/external examples