CI.yml

name: CI

on:
  push:
    branches:
      - master
      - next2024
  pull_request:
    branches:
      - master
      - next2024
  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: ""
          #  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2

          - 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: ""
          #  Note: removed Sep 2024 b/c too hard to reconcile w/pyd v2. Manby approves.

          - 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)'"

            # 3.13
          #- conda-env: disp-win
          #  python-version: 3.12
          #  label: disp-win
          #  runs-on: windows-latest
          #  pytest: ""

          - conda-env: mace
            python-version: "3.10"
            label: MACE
            runs-on: ubuntu-latest
            pytest: ""

          - conda-env: aimnet2
            python-version: 3.11
            label: AIMNET2
            runs-on: ubuntu-latest
            pytest: ""

          #- conda-env: nwchem
          #  python-version: "3.10"
          #  label: TeraChem
          #  runs-on: ubuntu-20.04
          #  pytest: ""

    name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
    runs-on: ${{ matrix.cfg.runs-on }}

    steps:
    - uses: actions/checkout@v4
      with:
        fetch-depth: 0

    - name: Create Environment
      uses: conda-incubator/setup-miniconda@v3
      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
        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


#docker.io/mtzgroup/terachem:latest
#Usage:  docker exec [OPTIONS] CONTAINER COMMAND [ARG...]

    - name: Special Config - QCElemental Dep
      #if: false
      run: |
        conda remove qcelemental --force
        python -m pip install 'git+https://github.com/loriab/QCElemental.git@csse_layout_536b' --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: Special Config - Forced Interface Upgrade
      if: "(matrix.cfg.label == 'Psi4-1.6')"
      run: |
        grep -r "local_options" ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/
        sed -i "s/local_options/task_config/g" ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/procrouting/*py

    - name: Install QCEngine
      run: |
        python -m pip install . --no-deps

    - name: Environment Information
      run: |
        conda info
        conda list
        python -c "import qcelemental as q;print(q.__file__, q.__version__)"
        python -c "import qcengine as q;print(q.__file__, q.__version__)"
        git describe

    - name: QCEngineRecords
      if: "(matrix.cfg.label != 'Psi4-1.6')"
      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@v4

  release_sphinx:
    needs: [build]
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      fail-fast: false
      matrix:
        cfg:
          - conda-env: docs-cf
            python-version: "3.10"
            label: Sphinx
            runs-on: ubuntu-latest

    name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}"
    runs-on: ${{ matrix.cfg.runs-on }}

    steps:
    - uses: actions/checkout@v4

    - name: Create Environment
      uses: conda-incubator/setup-miniconda@v3
      with:
        activate-environment: test
        environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
        python-version: ${{ matrix.cfg.python-version }}
        auto-activate-base: false
        add-pip-as-python-dependency: true
        channels: conda-forge

    - name: Special Config - QCElemental Dep
      #if: false
      run: |
        conda remove qcelemental --force
        python -m pip install 'git+https://github.com/loriab/QCElemental.git@csse_pyd2_warnings' --no-deps

    - name: Environment Information
      run: |
        conda info
        conda list --show-channel-urls

    - name: Build Documentation
      run: |
        python -m pip install . --no-deps
        python -c "import qcelemental as q;print(q.__file__, q.__version__)"
        python -c "import qcengine as q;print(q.__file__, q.__version__)"
        cd docs
        make html

    - name: GitHub Pages Deploy
      uses: JamesIves/github-pages-deploy-action@4.1.1
      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