Execute aiida example #80
Workflow file for this run
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| name: aiida | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: "3.12" | |
| environment-file: environment.yml | |
| auto-activate-base: false | |
| - name: Installation and setup | |
| shell: bash -l {0} | |
| run: | | |
| pip install -e qe_xml_parser | |
| pip install -e python_workflow_definition | |
| conda install -c conda-forge jupyter papermill | |
| verdi presto --profile-name pwd | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo | |
| papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3" | |
| papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3" |