add autogenerated C code for Becke routines #23
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| --- | |
| # yamllint disable rule:line-length | |
| name: CI | |
| # yamllint disable-line rule:truthy | |
| on: [push, pull_request] | |
| jobs: | |
| test: | |
| name: Test ${{ matrix.os }} / ${{ matrix.python-version }} / Cython ${{ matrix.cythonize }} / ${{ matrix.env-type.env-type-name }} | |
| strategy: | |
| matrix: | |
| os: | |
| - ubuntu-latest | |
| - macos-latest | |
| python-version: ["3.8", "3.9", "3.10", "3.11"] | |
| # yamllint disable rule:braces | |
| env-type: | |
| - { env-type-name: venv, shell: bash } | |
| - { env-type-name: conda, shell: 'bash -l {0}' } | |
| # yamllint enable rule:braces | |
| cythonize: [true, false] | |
| # Skip some overkill jobs. | |
| exclude: | |
| - os: ubuntu-latest | |
| env-type: { env-type-name: venv, shell: bash } | |
| cythonize: false | |
| - os: ubuntu-latest | |
| env-type: { env-type-name: conda, shell: 'bash -l {0}' } | |
| cythonize: true | |
| - os: macos-latest | |
| env-type: { env-type-name: conda, shell: 'bash -l {0}' } | |
| cythonize: false | |
| - os: macos-latest | |
| env-type: { env-type-name: venv, shell: bash } | |
| cythonize: true | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: ${{ matrix.env-type.shell }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| if: ${{ matrix.env-type.env-type-name == 'venv' }} | |
| - name: Set up Python ${{ matrix.python-version }} with conda | |
| uses: conda-incubator/setup-miniconda@29c004f57289f8b93aaebc627f7c4e0b6543e222 # v2.2.0 | |
| with: | |
| activate-environment: test | |
| auto-activate-base: false | |
| auto-update-conda: true | |
| miniforge-version: latest | |
| python-version: ${{ matrix.python-version }} | |
| show-channel-urls: true | |
| if: ${{ matrix.env-type.env-type-name == 'conda' }} | |
| - name: Update pip and setuptools | |
| run: python -m pip install -U pip setuptools | |
| - name: Install Cython | |
| run: | | |
| python -m pip install 'Cython<3' | |
| if: ${{ matrix.cythonize }} | |
| - name: Print pip config | |
| run: python -m pip config list | |
| - name: Install test dependencies | |
| run: python -m pip install pytest-cov | |
| - name: Install package for testing | |
| run: | | |
| python -m pip install -vvv -e . | |
| - name: Print Python environment | |
| run: | | |
| python -m pip list | |
| - name: Print conda environment | |
| run: conda list | |
| if: ${{ matrix.env-type.env-type-name == 'conda' }} | |
| - name: Print conda info | |
| run: conda info | |
| if: ${{ matrix.env-type.env-type-name == 'conda' }} | |
| - name: Print conda config | |
| run: conda config --show | |
| if: ${{ matrix.env-type.env-type-name == 'conda' }} | |
| - name: Run tests | |
| run: | | |
| python -m pytest -v --cov=pyquante2 --cov-report=xml . | |
| - name: Install package for import checks | |
| run: | | |
| python -m pip install -vvv . | |
| - name: Check installation of compiled modules | |
| run: | | |
| cd ~ | |
| python -c 'import pyquante2 as _; print(_.__path__[0])' | |
| python -c 'from pyquante2.ints import integrals; from pyquante2.grid import grid' |