CI #36
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| schedule: | |
| - cron: "9 16 * * 1" | |
| jobs: | |
| build: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - conda-env: psi | |
| python-version: 3.7 | |
| label: Psi4-1.5 | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: psi-nightly | |
| python-version: "3.10" | |
| label: Psi4-1.6 | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: psi-cf | |
| python-version: "3.12" | |
| label: Psi4-1.8 | |
| runs-on: windows-latest | |
| pytest: "-k 'not (hes2 or qchem)'" | |
| - conda-env: torchani | |
| python-version: 3.8 | |
| label: ANI | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: openmm | |
| python-version: 3.8 | |
| label: OpenMM | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: xtb | |
| python-version: "3.10" | |
| label: xTB | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: qcore | |
| python-version: 3.7 | |
| label: QCore | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: nwchem | |
| python-version: 3.8 | |
| label: NWChem70 | |
| runs-on: ubuntu-20.04 | |
| pytest: "" | |
| # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021 | |
| - conda-env: nwchem-cf | |
| python-version: 3.12 | |
| label: NWChem | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: mrchem | |
| python-version: 3.8 | |
| label: MRChem | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: adcc | |
| python-version: 3.8 | |
| label: ADCC | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: opt-disp | |
| python-version: 3.8 | |
| label: optimization-dispersion | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| - conda-env: opt-disp-cf | |
| python-version: 3.11 | |
| label: optimization-dispersion | |
| runs-on: windows-latest | |
| pytest: "-k 'not (hes2 or qchem)'" | |
| - conda-env: mace | |
| python-version: "3.10" | |
| label: MACE | |
| runs-on: ubuntu-latest | |
| pytest: "" | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 0 | |
| - name: Create Environment | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: test | |
| environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml | |
| python-version: ${{ matrix.cfg.python-version }} | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| add-pip-as-python-dependency: true | |
| # note: conda-forge chnl req'd for Mambaforge, but we'll spec in file, not here `channels: conda-forge,...` | |
| # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd. | |
| - name: Special Config - NWChem | |
| if: "(matrix.cfg.label == 'NWChem70')" | |
| run: | | |
| sudo apt-get -y install nwchem | |
| - name: Special Config - QCore | |
| if: "(matrix.cfg.label == 'QCore')" | |
| run: | | |
| qcore --accept-license | |
| - name: Special Config - QCElemental Dep | |
| if: false | |
| run: | | |
| conda remove qcelemental --force | |
| python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps | |
| # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412 | |
| # alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75 | |
| - name: Special Config - QCEngine Dep | |
| if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')" | |
| run: | | |
| conda remove qcengine --force | |
| # QCEngine CI and Psi4 are circularly dependent, so a hack is in order | |
| - name: Special Config - Faux Pydantic Upgrade | |
| if: "((matrix.cfg.label == 'Psi4-1.6') || (matrix.cfg.label == 'optimization-dispersion')) && (runner.os != 'Windows')" | |
| run: | | |
| sed -i s/from\ pydantic\ /from\ pydantic.v1\ /g ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/*py | |
| - name: Environment Information | |
| run: | | |
| mamba info | |
| mamba list | |
| - name: Install QCEngine | |
| run: | | |
| python -m pip install . --no-deps | |
| - name: QCEngineRecords | |
| run: | | |
| qcengine info | |
| export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"` | |
| pip install git+https://github.com/MolSSI/QCEngineRecords.git@${QCER_VER}#egg=qcenginerecords | |
| python -c "import qcengine; print(qcengine.config.global_repr())" | |
| - name: PyTest | |
| run: | | |
| pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| release_sphinx: | |
| needs: [build] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - conda-env: docs-cf | |
| python-version: 3.8 | |
| label: Sphinx | |
| runs-on: ubuntu-latest | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Create Environment | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: test | |
| environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml | |
| python-version: ${{ matrix.cfg.python-version }} | |
| auto-activate-base: false | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| add-pip-as-python-dependency: true | |
| channels: conda-forge | |
| - name: Environment Information | |
| run: | | |
| mamba info | |
| mamba list --show-channel-urls | |
| - name: Build Documentation | |
| run: | | |
| python -m pip install . --no-deps | |
| cd docs | |
| make html | |
| - name: GitHub Pages Deploy | |
| uses: JamesIves/[email protected] | |
| if: github.event_name == 'push' && github.repository == 'MolSSI/QCEngine' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' ) | |
| with: | |
| branch: gh-pages | |
| folder: docs/build/html |