Update relaxation module #112
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| # This is a basic workflow to help you get started with Actions | |
| name: CI | |
| # Controls when the action will run. | |
| on: | |
| # Triggers the workflow on push or pull request events but only for the master branch | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| branches: [ master ] | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| # This workflow contains a single job called "build" | |
| build: | |
| # The type of runner that the job will run on | |
| runs-on: ubuntu-latest | |
| # Steps represent a sequence of tasks that will be executed as part of the job | |
| steps: | |
| # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it | |
| - uses: actions/checkout@v4 | |
| # Setup Python | |
| - name: Setup Python | |
| uses: actions/setup-python@v1 | |
| with: | |
| python-version: 3.12.8 | |
| architecture: x64 | |
| # Installing of the dependencies for GenSec | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install pytest | |
| pip install numpy | |
| pip install ase | |
| pip install scipy | |
| pip install networkx | |
| pip install pandas | |
| pip install flake8 | |
| # Running the tests for GenSec | |
| - name: Tests | |
| run: | | |
| python -m unittest discover -s ./tests -p single_molecule.py | |
| - name: Code Coverage Report | |
| uses: romeovs/[email protected] | |
| with: | |
| github-token: ${{ secrets.GITHUB_TOKEN }} | |
| lcov-file: ./coverage/lcov.info | |
| paper: | |
| runs-on: ubuntu-latest | |
| name: Paper Draft | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - name: Build draft PDF | |
| uses: openjournals/openjournals-draft-action@master | |
| with: | |
| journal: joss | |
| # This should be the path to the paper within your repo. | |
| paper-path: .github/workflows/paper.md | |
| - name: Upload | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: paper | |
| # This is the output path where Pandoc will write the compiled | |
| # PDF. Note, this should be the same directory as the input | |
| # paper.md | |
| path: .github/workflows/paper.pdf |