Fixing Pyscf_mol.from_tq() #375
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| # This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
| # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
| name: Test-Madness with special conda installer | |
| on: | |
| push: | |
| branches: [ master, devel ] | |
| pull_request: | |
| branches: [ master, devel ] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: [3.7] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v1 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install and test madness interface with conda | |
| run: | | |
| ver=$(python -c"import sys; print(sys.version_info.minor)") | |
| fullver=$(echo "3.$ver") | |
| wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh; | |
| export CONDABASE=$HOME/miniconda | |
| bash miniconda.sh -b -p $CONDABASE | |
| export PATH=$CONDABASE:$PATH | |
| export PATH="$CONDABASE/bin:$PATH" | |
| conda update -q conda | |
| conda create -n madtest python=$fullver | |
| conda init bash | |
| bash | |
| source $HOME/.bashrc | |
| source $CONDABASE/bin/activate | |
| conda activate madtest | |
| conda install madtequila -c kottmann | |
| python -m pip install --upgrade pip | |
| python -m pip install -r requirements.txt | |
| python -m pip install -e . | |
| python -m pip install pytest | |
| cd tests | |
| python test_chemistry_madness.py | |
| pytest test_chemistry_madness.py | |
| cd ../ | |