Move examples to separate folder #71
Workflow file for this run
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| name: Pipeline | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| jobs: | |
| nfdi4ing: | |
| runs-on: ubuntu-22.04 | |
| 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 python_workflow_definition | |
| conda install -c conda-forge jupyter papermill | |
| verdi presto --profile-name pwd | |
| sudo apt-get install -y $(cat apt.txt) | |
| - name: Create Additional Conda Environments | |
| shell: bash -l {0} | |
| run: | | |
| conda env create -n preprocessing -f example_workflows/nfdi/source/envs/preprocessing.yaml -y | |
| conda env create -n processing -f example_workflows/nfdi/source/envs/processing.yaml -y | |
| conda env create -n postprocessing -f example_workflows/nfdi/source/envs/postprocessing.yaml -y | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| cd example_workflows/nfdi/ | |
| papermill aiida_nfdi.ipynb aiida_nfdi_out.ipynb -k "python3" | |
| papermill jobflow_nfdi.ipynb jobflow_nfdi_out.ipynb -k "python3" | |
| papermill pyiron_base_nfdi.ipynb pyiron_base_nfdi_out.ipynb -k "python3" | |
| papermill universal_workflow_nfdi.ipynb universal_workflow_nfdi_out.ipynb -k "python3" | |
| quantumespresso: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup environment | |
| shell: bash -l {0} | |
| run: tail --lines=+4 environment_qe.yml >> environment.yml | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: "3.12" | |
| environment-file: environment.yml | |
| auto-activate-base: false | |
| - name: Installation and setup | |
| shell: bash -l {0} | |
| run: | | |
| pip install -e example_workflows/quantum_espresso/qe_xml_parser | |
| pip install -e python_workflow_definition | |
| conda install -c conda-forge jupyter papermill | |
| verdi presto --profile-name pwd | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo | |
| cp -r example_workflows/quantum_espresso/espresso . | |
| cd example_workflows/quantum_espresso | |
| papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3" | |
| papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3" | |
| papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3" | |
| papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3" | |
| arithmetic: | |
| 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 python_workflow_definition | |
| conda install -c conda-forge jupyter papermill | |
| verdi presto --profile-name pwd | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| cd example_workflows/arithmetic | |
| papermill aiida_arithmetic.ipynb aiida_arithmetic_out.ipynb -k "python3" | |
| papermill jobflow_arithmetic.ipynb jobflow_arithmetic_out.ipynb -k "python3" | |
| papermill pyiron_base_arithmetic.ipynb pyiron_base_arithmetic_out.ipynb -k "python3" | |
| papermill universal_workflow_arithmetic.ipynb universal_workflow_arithmetic_out.ipynb -k "python3" | |
| book: | |
| 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: book/environment.yml | |
| auto-activate-base: false | |
| - name: Install Jupyterbook | |
| shell: bash -l {0} | |
| run: | | |
| cp book/_config.yml . | |
| cp book/_toc.yml . | |
| cp book/*.md . | |
| jupyter-book build . --path-output public | |
| - run: mv public/_build/html public_html | |
| - run: touch public_html/.nojekyll |