added ramannoodle external package to addons.md (#4094) #84
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
| # Run the complete test suite incl. many external command line dependencies (like Openbabel) | |
| # as well as the pymatgen.ext package. Coverage used to be 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: | |
| workflow_call: # make this workflow reusable by release.yml | |
| permissions: | |
| contents: read | |
| jobs: | |
| test: | |
| # Prevent this action from running on forks | |
| if: github.repository == 'materialsproject/pymatgen' | |
| defaults: | |
| run: | |
| shell: bash -l {0} # Enable conda/mamba env activation by reading bash profile | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| # 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 3.10) on windows (seems most likely to surface errors) and with | |
| # newest version (currently 3.12) on ubuntu (to get complete coverage on unix). | |
| config: | |
| - os: windows-latest | |
| python: "3.10" | |
| resolution: highest | |
| extras: ci,optional | |
| - os: windows-latest | |
| python: "3.10" | |
| resolution: highest | |
| extras: ci,optional,numpy-v1 # Test NP1 on Windows (quite buggy ATM) | |
| - os: ubuntu-latest | |
| python: ">3.10" | |
| resolution: lowest-direct | |
| extras: ci,optional | |
| - os: macos-latest | |
| python: "3.11" | |
| resolution: lowest-direct | |
| extras: ci # test with only required dependencies installed | |
| # pytest-split automatically distributes work load so parallel jobs finish in similar time | |
| # update durations file with `pytest --store-durations --durations-path tests/files/.pytest-split-durations` | |
| split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10] | |
| runs-on: ${{ matrix.config.os }} | |
| env: | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up micromamba | |
| uses: mamba-org/setup-micromamba@main | |
| - name: Create mamba environment | |
| run: | | |
| micromamba create -n pmg python=${{ matrix.config.python }} --yes | |
| - name: Install ubuntu-only conda dependencies | |
| if: matrix.config.os == 'ubuntu-latest' | |
| run: | | |
| micromamba install -n pmg -c conda-forge bader enumlib openff-toolkit packmol pygraphviz tblite --yes | |
| - name: Install pymatgen and dependencies via uv | |
| run: | | |
| micromamba activate pmg | |
| pip install uv | |
| # TODO1 (use uv over pip) uv install torch is flaky, track #3826 | |
| # TODO2 (pin torch version): DGL library (matgl) doesn't support torch > 2.2.1, | |
| # see: https://discuss.dgl.ai/t/filenotfounderror-cannot-find-dgl-c-graphbolt-library/4302 | |
| pip install torch==2.2.1 | |
| uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }} | |
| - name: Install optional Ubuntu dependencies | |
| if: matrix.config.os == 'ubuntu-latest' | |
| run: | | |
| # Install BoltzTraP | |
| wget -q -O BoltzTraP.tar.bz2 https://owncloud.tuwien.ac.at/index.php/s/s2d55LYlZnioa3s/download | |
| tar -jxf BoltzTraP.tar.bz2 | |
| echo "$(realpath boltztrap-1.2.5/src/)" >> $GITHUB_PATH | |
| # Install Vampire 5.0 | |
| wget -q https://vampire.york.ac.uk/resources/release-5/vampire-5.0-linux.tar.gz | |
| tar -zxf vampire-5.0-linux.tar.gz | |
| mv linux vampire-5.0 | |
| echo "$(realpath vampire-5.0/)" >> $GITHUB_PATH | |
| - name: pytest split ${{ matrix.split }} | |
| run: | | |
| micromamba activate pmg | |
| pytest --splits 10 --group ${{ matrix.split }} --durations-path tests/files/.pytest-split-durations tests | |
| trigger_atomate2_ci: | |
| needs: test | |
| runs-on: ubuntu-latest | |
| # Only run if changes are pushed to master | |
| if: github.ref == 'refs/heads/master' | |
| steps: | |
| - name: Trigger Atomate2 CI | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| run: | | |
| curl -L \ | |
| -X POST \ | |
| -H "Accept: application/vnd.github+json" \ | |
| -H "Authorization: Bearer ${{ secrets.GITHUB_TOKEN }}" \ | |
| -H "X-GitHub-Api-Version: 2022-11-28" \ | |
| https://api.github.com/repos/materialsproject/atomate2/dispatches \ | |
| -d '{"event_type": "pymatgen-ci-trigger", "client_payload": {"pymatgen_ref": "${{ github.sha }}"}}' |