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Update pyiron_base #53

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Update pyiron_base

Update pyiron_base #53

Workflow file for this run

.github/workflows/pipeline.yml at d52fde5
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 qe_xml_parser
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
verdi presto --profile-name pwd
sudo apt-get install -y $(cat apt.txt)
- name: Create Additional Conda Environments
shell: bash -l {0}
run: |
conda env create -n preprocessing -f source/envs/preprocessing.yaml -y
conda env create -n processing -f source/envs/processing.yaml -y
conda env create -n postprocessing -f source/envs/postprocessing.yaml -y
- name: Tests
shell: bash -l {0}
run: |
papermill aiida_nfdi.ipynb aiida_nfdi_out.ipynb -k "python3"
papermill jobflow_nfdi.ipynb jobflow_nfdi_out.ipynb -k "python3"
papermill pyiron_base_nfdi.ipynb pyiron_base_nfdi_out.ipynb -k "python3"
papermill universal_workflow_nfdi.ipynb universal_workflow_nfdi_out.ipynb -k "python3"
quantumespresso:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Setup environment
shell: bash -l {0}
run: tail --lines=+4 environment_qe.yml >> environment.yml
- uses: conda-incubator/setup-miniconda@v3
with:
auto-update-conda: true
python-version: "3.12"
environment-file: environment.yml
auto-activate-base: false
- name: Installation and setup
shell: bash -l {0}
run: |
pip install -e qe_xml_parser
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
verdi presto --profile-name pwd
- name: Tests
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill aiida_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"
simple:
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: |
papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3"
papermill universal_workflow_simple.ipynb universal_workflow_simple_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