ADD YARP-XTB to PYTEST/Github-Workflow! #3
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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: | | |
| #python -m pip install --upgrade pip | |
| #conda create --name ENV python=3.9 | |
| #conda init | |
| #conda activate ENV | |
| #cd /opt/hostedtoolcache/Python/3.9.20/x64/bin/; ls | |
| if [ -f pytest_requirements.txt ]; then | |
| pip install -r pytest_requirements.txt; | |
| fi | |
| #pip install pytest-executable | |
| #pip install pipdeptree | |
| #pip install dask | |
| export CONDA_ALWAYS_YES="true" | |
| pip install 'numpy==1.24.0' | |
| pip install rdkit | |
| pip install scipy | |
| pip install xtb | |
| pip install joblib | |
| pip install PyYAML | |
| pip install openbabel-wheel | |
| pip install pandas | |
| pip install ase | |
| #pip install xtb | |
| conda install -y conda-forge::xtb | |
| pip install xgboost | |
| pip install h5py | |
| pip install pysisyphus | |
| conda install -y conda-forge::crest | |
| unset CONDA_ALWAYS_YES | |
| pip install . | |
| # CHECK | |
| pip freeze | |
| # Prepare pysis env | |
| cp .pysisyphusrc /home/runner/.pysisyphusrc | |
| cond=asd | |
| sed -i "s|CONDA_ENV|${CONDA}|g" /home/runner/.pysisyphusrc | |
| #which crest | |
| #if [ -f env.yaml ]; then | |
| # #conda install --file env.yaml | |
| # conda env create -f env.yaml | |
| #fi | |
| - name: Run pytest | |
| run: | | |
| #conda activate yarp | |
| #cd examples/; pytest -s # Assuming your tests are in the 'tests' directory | |
| home=$(pwd) | |
| cd /opt/hostedtoolcache/Python/3.9.20/x64/bin/ | |
| ls | |
| echo $CONDA | |
| cd $CONDA/bin | |
| ls | |
| which pip; echo "GOOD1" | |
| echo $(pwd) | |
| $CONDA/bin/xtb --version | |
| $CONDA/bin/crest --version | |
| pysis --version | |
| #obabel --version | |
| 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 |