Create env_linux.yaml #12
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| name: Python application test | |
| on: [push, pull_request] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: '3.9' # Specify the Python version | |
| - name: Install dependencies | |
| run: | | |
| if [ -f pytest_requirements.txt ]; then | |
| pip install -r pytest_requirements.txt; | |
| fi | |
| export CONDA_ALWAYS_YES="true" | |
| pip install 'rdkit==2024.3.5' | |
| pip install 'scipy==1.11.1' | |
| #pip install xtb | |
| pip install 'joblib==1.3.1' | |
| pip install 'PyYAML==6.0.1' | |
| pip install openbabel-wheel | |
| pip install 'pandas==2.0.3' | |
| pip install 'ase==3.22.1' | |
| pip install 'xgboost==1.7.6' | |
| pip install 'h5py==3.9.0' | |
| pip install pysisyphus | |
| conda install -y conda-forge::crest | |
| pip install --force-reinstall 'scikit-learn==1.3.0' | |
| pip install --force-reinstall 'numpy==1.24.4' | |
| conda install -y conda-forge::xtb | |
| #conda install -y conda-forge::crest=2.12 | |
| unset CONDA_ALWAYS_YES | |
| pip install . | |
| # CHECK | |
| pip freeze | |
| # Prepare pysis env | |
| cp .pysisyphusrc /home/runner/.pysisyphusrc | |
| cond=asd | |
| sed -i "s|CONDA_ENV|${CONDA}|g" /home/runner/.pysisyphusrc | |
| - name: Run pytest | |
| run: | | |
| home=$(pwd) | |
| cd /opt/hostedtoolcache/Python/3.9.20/x64/bin/ | |
| ls | |
| echo $CONDA | |
| #cd $CONDA/bin | |
| #ls | |
| #echo $(pwd) | |
| $CONDA/bin/xtb --version | |
| $CONDA/bin/crest --version | |
| # test crest # | |
| #cd $home/crest-test | |
| #$CONDA/bin/crest HGCIXCUEYOPUTN.xyz -xname -opt vtight -chrg 0 -uhf 0 -gfn2 -nozs -T 1 | |
| #asd | |
| #pysis --version | |
| # test Organometallics | |
| #obabel --version | |
| # | |
| # run Organometallic YARP Example # | |
| cd $home/examples/ | |
| pytest -s | |
| cd $home/pyTEST_Example/ | |
| # xtb and crest are in conda bin, others in pip bin | |
| sed -i "s|CONDA_PATH|${CONDA}|g" test_rxn.py | |
| pytest -s | |
| shell: bash |