GFN2: Self-consistent DFT-D4 #55
Workflow file for this run
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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 (Ubuntu, no libcint) | |
| 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: [ubuntu-latest] | |
| # PyTorch>=2.5.0 does not support Python<3.9 | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| torch-version: ["2.5.1"] | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: bash {0} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| with: | |
| persist-credentials: false | |
| - 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" >> $GITHUB_ENV | |
| - name: Print TOXENV | |
| run: echo "TOXENV is set to '${TOXENV}'." | |
| env: | |
| TOXENV: ${{ env.TOXENV }} | |
| - name: Unittests with tox | |
| run: EXTRAS=pyscf tox -e $TOXENV | |
| env: | |
| TOXENV: ${{ env.TOXENV }} |