use PYIRON_CORES and PYIRON_THREADS #114
Workflow file for this run
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| name: Test | |
| on: | |
| pull_request: | |
| branches: [ main ] | |
| jobs: | |
| build_linux: | |
| name: Linux | |
| runs-on: ubuntu-latest | |
| env: | |
| SPHINXDFT_DATA_VER: "0.0.1" | |
| SPHINXDFT_DATA_BUILD: "0" | |
| GPAW_DATA_VER: "0.9.20000" | |
| GPAW_DATA_BUILD: "0" | |
| IPRPY_DATA_VER: "2023.07.25" | |
| IPRPY_DATA_HASH: "pyhd8ed1ab" | |
| IPRPY_DATA_BUILD: "0" | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install conda-package-handling | |
| run: | | |
| pip install conda-package-handling | |
| - name: Build Package | |
| run: | | |
| mkdir build | |
| cd build | |
| wget https://anaconda.org/conda-forge/sphinxdft-data/${SPHINXDFT_DATA_VER}/download/noarch/sphinxdft-data-${SPHINXDFT_DATA_VER}-${SPHINXDFT_DATA_BUILD}.tar.bz2 -O sphinxdft-data.tar.bz2 | |
| wget https://anaconda.org/conda-forge/gpaw-data/${GPAW_DATA_VER}/download/linux-64/gpaw-data-${GPAW_DATA_VER}-${GPAW_DATA_BUILD}.tar.bz2 -O gpaw-data.tar.bz2 | |
| wget https://anaconda.org/conda-forge/iprpy-data/${IPRPY_DATA_VER}/download/noarch/iprpy-data-${IPRPY_DATA_VER}-${IPRPY_DATA_HASH}_${IPRPY_DATA_BUILD}.conda -O iprpy-data.conda | |
| mkdir sphinxdft-data gpaw-data iprpy-data resources | |
| tar -xjvf sphinxdft-data.tar.bz2 -C sphinxdft-data | |
| tar -xjvf gpaw-data.tar.bz2 -C gpaw-data | |
| cph extract iprpy-data.conda | |
| mv ../atomicrex resources | |
| mv ../interactive resources | |
| mv ../lammps resources | |
| mv ../mlip resources | |
| mv ../runner resources | |
| mv ../pacemaker resources | |
| mv ../sphinx resources | |
| mv ../thermodynamics resources | |
| mv ../LICENSE resources | |
| mv ../damask resources | |
| mv ../templates resources | |
| mkdir resources/lammps/potentials | |
| mv iprpy-data/share/iprpy/potentials_lammps.csv resources/lammps/potentials/potentials_lammps.csv | |
| mv iprpy-data/share/iprpy/potential_LAMMPS resources/lammps/potentials/potential_LAMMPS | |
| find resources/lammps/potentials -name "*.json" -exec rm -rf {} \; | |
| find resources/lammps/potentials -name "*.rst" -exec rm -rf {} \; | |
| find resources/lammps/potentials -name "*.ipynb" -exec rm -rf {} \; | |
| mkdir -p resources/gpaw | |
| mv gpaw-data/share/gpaw resources/gpaw/potentials | |
| mv sphinxdft-data/share/sphinxdft/jth-gga-pbe resources/sphinx/potentials | |
| tar -zcvf resources.tar.gz resources |