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CI #1877

Workflow file for this run

name: CI
on:
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * *"
defaults:
run:
shell: bash -l {0}
concurrency:
group: "${{ github.workflow }}-${{ github.ref }}"
cancel-in-progress: true
jobs:
test:
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}
runs-on: ${{ matrix.os }}
env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-12, macos-latest]
python-version: ["3.10", "3.11", "3.12"]
amber-conversion: [false]
charmm-conversion: [false]
openmm-version: ["8.1.1", "8.1.2"]
steps:
- uses: actions/checkout@v4
- name: Setup Conda Environment
uses: mamba-org/setup-micromamba@v2
with:
environment-file: devtools/conda-envs/test_env.yaml
create-args: >-
python=${{ matrix.python-version }}
openmm=${{ matrix.openmm-version }}
- name: Install Package
run: |
pip list
micromamba list
micromamba remove --force openmmforcefields
python -m pip install .
- name: Conda Environment Information
run: |
micromamba info
micromamba list
python -c "from openmmforcefields import __version__, __file__; print(__version__, __file__)"
- name: Test Installed Package
run: |
pytest -v -n logical --rungaff --log-cli-level $LOGLEVEL $COV_ARGS --durations=20 \
openmmforcefields/tests/
# add --rungaff / --runespaloma to run those tests
env:
COV_ARGS: --cov=openmmforcefields --cov-config=setup.cfg --cov-append --cov-report=xml
LOGLEVEL: "INFO"
KMP_DUPLICATE_LIB_OK: "True"
- name: Test AMBER conversion
if: ${{ matrix.amber-conversion == 'true' }}
run: |
python convert_amber.py --input gaff.yaml --log gaff-tests.csv --verbose
working-directory: ./amber
- name: Test CHARMM conversion
if: ${{ matrix.charmm-conversion == 'true' }}
run: |
# TODO: Turn on these tests (in job matrix) when new ParmEd is released
# TODO: Find a way to avoid timing out when running full charmm36.yaml conversion below
python convert_charmm.py --verbose --in files/waters.yaml && python convert_charmm.py --verbose --in files/charmm36.yaml
python convert_charmm.py --verbose --in files/waters.yaml
python convert_charmm.py --verbose
# TODO: Uncomment this when tests are expected to work
# python test_charmm.py --verbose
working-directory: ./charmm
- name: Run docstrings
continue-on-error: True
run: |
pytest --doctest-modules openmmforcefields --ignore=openmmforcefields/tests
- name: Upload coverage report to CodeCov
uses: codecov/codecov-action@v5
if: ${{ github.repository == 'openmm/openmmforcefields'
&& github.event != 'schedule' }}
with:
token: ${{ secrets.CODECOV_TOKEN }}
files: ./coverage.xml
fail_ci_if_error: false # I don't want this to cause CI failures when a developer pushes to a fork