Fix docs and consistency checks in calculator getters (#168) #13
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| # This file is part of dxtb. | |
| # | |
| # SPDX-Identifier: Apache-2.0 | |
| # Copyright (C) 2024 Grimme Group | |
| # | |
| # Licensed under the Apache License, Version 2.0 (the "License"); | |
| # you may not use this file except in compliance with the License. | |
| # You may obtain a copy of the License at | |
| # | |
| # http://www.apache.org/licenses/LICENSE-2.0 | |
| # | |
| # Unless required by applicable law or agreed to in writing, software | |
| # distributed under the License is distributed on an "AS IS" BASIS, | |
| # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | |
| # See the License for the specific language governing permissions and | |
| # limitations under the License. | |
| name: Tests (macOS arm) | |
| on: | |
| push: | |
| branches: | |
| - main | |
| - master | |
| paths-ignore: | |
| - "doc*/**" | |
| - "./*.ya?ml" | |
| - "**/*.md" | |
| - "**/*.rst" | |
| pull_request: | |
| paths-ignore: | |
| - "doc*/**" | |
| - "./*.ya?ml" | |
| - "**/*.md" | |
| - "**/*.rst" | |
| workflow_dispatch: | |
| jobs: | |
| main: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macos-14] | |
| # Python 3.8/3.9 is not on macos-latest (macos-14-arm64) | |
| # https://github.com/actions/setup-python/issues/696 | |
| python-version: ["3.10", "3.11"] | |
| # only test oldest and newest version of torch | |
| torch-version: ["1.11.0", "2.4.1"] | |
| exclude: | |
| # Check latest versions here: https://download.pytorch.org/whl/torch/ | |
| # | |
| # PyTorch now fully supports Python=<3.11 | |
| # see: https://github.com/pytorch/pytorch/issues/86566 | |
| # | |
| # PyTorch does now support Python 3.12 (macOS only 2.2) | |
| # see: https://github.com/pytorch/pytorch/issues/110436 | |
| - python-version: "3.12" | |
| torch-version: "1.11.0" | |
| # PyTorch<1.13.0 does only support Python=<3.10 | |
| # On macOS and Windows, 1.13.x is also not supported for Python>=3.10 | |
| - python-version: "3.11" | |
| torch-version: "1.11.0" | |
| - python-version: "3.11" | |
| torch-version: "1.12.1" | |
| - python-version: "3.11" | |
| torch-version: "1.13.1" | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: bash {0} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| python3 -m pip install --upgrade pip | |
| python3 -m pip install tox | |
| - name: Determine TOXENV | |
| run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')-nolibcint" >> $GITHUB_ENV | |
| - name: Print TOXENV | |
| run: echo "TOXENV is set to '${{ env.TOXENV }}'." | |
| - name: Unittests with tox | |
| run: EXTRAS=pyscf tox -e ${{ env.TOXENV }} |