Move examples to separate folder #78
Workflow file for this run
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Pipeline | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| jobs: | |
| black: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: psf/black@stable | |
| with: | |
| options: "--check --diff" | |
| src: ./python_workflow_definition/src/python_workflow_definition | |
| - uses: psf/black@stable | |
| with: | |
| options: "--check --diff" | |
| src: ./example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser | |
| 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: binder/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 $(cat binder/apt.txt) | |
| - name: Create Additional Conda Environments | |
| shell: bash -l {0} | |
| run: | | |
| conda env create -n preprocessing -f example_workflows/nfdi/source/envs/preprocessing.yaml -y | |
| conda env create -n processing -f example_workflows/nfdi/source/envs/processing.yaml -y | |
| conda env create -n postprocessing -f example_workflows/nfdi/source/envs/postprocessing.yaml -y | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| cd example_workflows/nfdi/ | |
| papermill aiida.ipynb aiida_out.ipynb -k "python3" | |
| papermill jobflow.ipynb jobflow_out.ipynb -k "python3" | |
| papermill pyiron_base.ipynb pyiron_base_out.ipynb -k "python3" | |
| papermill universal_workflow.ipynb universal_workflow_out.ipynb -k "python3" | |
| quantumespresso: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup environment | |
| shell: bash -l {0} | |
| run: tail --lines=+4 example_workflows/quantum_espresso/environment.yml >> binder/environment.yml | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: "3.12" | |
| environment-file: binder/environment.yml | |
| auto-activate-base: false | |
| - name: Installation and setup | |
| shell: bash -l {0} | |
| run: | | |
| pip install -e example_workflows/quantum_espresso/qe_xml_parser | |
| pip install -e python_workflow_definition | |
| conda install -c conda-forge jupyter papermill | |
| verdi presto --profile-name pwd | |
| - name: Tests | |
| shell: bash -l {0} | |
| run: | | |
| export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo | |
| cp -r example_workflows/quantum_espresso/espresso . | |
| cd example_workflows/quantum_espresso | |
| papermill aiida.ipynb aiida_out.ipynb -k "python3" | |
| papermill jobflow.ipynb jobflow_out.ipynb -k "python3" | |
| papermill pyiron_base.ipynb pyiron_base_out.ipynb -k "python3" | |
| papermill universal_workflow.ipynb universal_workflow_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: binder/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.ipynb aiida_out.ipynb -k "python3" | |
| papermill jobflow.ipynb jobflow_out.ipynb -k "python3" | |
| papermill pyiron_base.ipynb pyiron_base_out.ipynb -k "python3" | |
| papermill universal_workflow.ipynb universal_workflow_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 |