Skip to content

CI

CI #3631

Workflow file for this run

name: CI
on:
merge_group:
pull_request:
branches:
- "main"
- "0.10.*"
schedule:
# nightly tests
- cron: "0 0 * * *"
push:
branches:
- main
- "0.10.x"
concurrency:
group: "${{ github.workflow }}-${{ github.ref }}"
cancel-in-progress: true
jobs:
test:
name: Test on ubuntu-latest, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm }}
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: [3.9, "3.10"]
openmm: ["8.0", "7.7"]
include:
- openmm: "dev"
python-version: "3.10"
env:
OPENMM: ${{ matrix.openmm }}
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
steps:
- uses: actions/checkout@v2
- name: Additional info about the build
shell: bash
run: |
uname -a
df -h
ulimit -a
- name: Setup micromamba dev
if: ${{ matrix.openmm == 'dev' }}
uses: mamba-org/provision-with-micromamba@main
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: test
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev,conda-forge,openeye
channel-priority: flexible
cache-env: true
cache-downloads: true
extra-specs: |
python==${{ matrix.python-version }}
openmmtools==0.23.0
openmm==8.0.0dev3
- name: Setup micromamba
if: ${{ matrix.openmm != 'dev' }}
uses: mamba-org/provision-with-micromamba@main
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: test
cache-env: true
cache-downloads: true
extra-specs: |
python==${{ matrix.python-version }}
openmm==${{ matrix.openmm }}
- name: Install package
shell: bash -l {0}
run: |
python -m pip install --no-deps -v .
- name: Environment Information
shell: bash -l {0}
run: |
micromamba info
micromamba list
- name: Decrypt OpenEye license
shell: bash -l {0}
env:
OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
run: |
echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'"
- name: Test the package
shell: bash -l {0}
env:
AWS_ACCESS_KEY_ID: ${{ secrets.S3_TEST_KEY }}
AWS_SECRET_ACCESS_KEY: ${{ secrets.S3_TEST_SECRET }}
run: |
export TRAVIS=true
pytest -v --cov-report xml --cov=perses --durations=0 -a "not advanced" -n auto -m "not gpu_needed" perses/tests
- name: Codecov
if: ${{ github.repository == 'choderalab/perses'
&& github.event != 'schedule' }}
uses: codecov/codecov-action@v1
with:
file: ./coverage.xml
fail_ci_if_error: false