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39 changes: 39 additions & 0 deletions .github/workflows/nfdi.yml
Original file line number Diff line number Diff line change
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name: NFDI4Ing

on:
push:
branches: [ main ]
pull_request:

jobs:
build:
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"
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