Merge branch 'materialsproject:master' into master #30
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
| # Runs the complete test suite incl. many external command line dependencies (like Openbabel) | |
| # as well as the pymatgen.ext package. Coverage is computed based on this workflow. | |
| name: Tests | |
| on: | |
| push: | |
| branches: [master] | |
| paths-ignore: ["**/*.md", docs/**] | |
| pull_request: | |
| branches: [master] | |
| paths-ignore: ["**/*.md", docs/**] | |
| workflow_dispatch: | |
| inputs: | |
| task: | |
| type: choice | |
| options: [tests, release] | |
| default: tests | |
| description: Only run tests or release a new version of pymatgen to PyPI after tests pass. | |
| permissions: | |
| contents: read | |
| jobs: | |
| test: | |
| # prevent this action from running on forks | |
| if: github.repository == 'materialsproject/pymatgen' | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| # pytest-split automatically distributes work load so parallel jobs finish in similar time | |
| os: [ubuntu-latest, windows-latest] | |
| python-version: ["3.9", "3.11"] | |
| split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] | |
| # include/exclude is meant to maximize CI coverage of different platforms and python | |
| # versions while minimizing the total number of jobs. We run all pytest splits with the | |
| # oldest supported python version (currently 3.9) on windows (seems most likely to surface | |
| # errors) and with newest version (currently 3.11) on ubuntu (to get complete and speedy | |
| # coverage on unix). We ignore mac-os, which is assumed to be similar to ubuntu. | |
| exclude: | |
| - os: windows-latest | |
| python-version: "3.11" | |
| - os: ubuntu-latest | |
| python-version: "3.9" | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| MPLBACKEND: Agg # https://github.com/orgs/community/discussions/26434 | |
| PMG_TEST_FILES_DIR: ${{ github.workspace }}/tests/files | |
| GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries | |
| PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: setup.py | |
| - name: Copy GULP to bin | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/ | |
| - name: Install Bader | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz | |
| tar xvzf bader_lnx_64.tar.gz | |
| sudo mv bader /usr/local/bin/ | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install Enumlib | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| git clone --recursive https://github.com/msg-byu/enumlib.git | |
| cd enumlib/symlib/src | |
| export F90=gfortran | |
| make | |
| cd ../../src | |
| make enum.x | |
| sudo mv enum.x /usr/local/bin/ | |
| cd .. | |
| sudo cp aux_src/makeStr.py /usr/local/bin/ | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install Packmol | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| wget -O packmol.tar.gz https://github.com/m3g/packmol/archive/refs/tags/v20.14.2.tar.gz | |
| tar xvzf packmol.tar.gz | |
| export F90=gfortran | |
| cd packmol-20.14.2 | |
| ./configure | |
| make | |
| sudo mv packmol /usr/local/bin/ | |
| cd .. | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip wheel | |
| python -m pip install numpy cython packaging | |
| python -m pip install -e '.[dev,optional]' | |
| - name: pytest split ${{ matrix.split }} | |
| run: | | |
| pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests |