Soft core force field includes torsions with wildcards #67
Workflow file for this run
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name: PDBFixer Continuous Integration Workflow | |
on: | |
push: | |
branches: | |
- master | |
pull_request: | |
branches: | |
- master | |
jobs: | |
build_test: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: ["3.10", "3.11", "3.12"] | |
steps: | |
- uses: actions/checkout@v2 | |
name: "Checkout the source code" | |
- uses: conda-incubator/setup-miniconda@v2 | |
name: "Prepare base dependencies" | |
with: | |
python-version: ${{ matrix.python-version }} | |
activate-environment: pdbfixer-dev | |
environment-file: devtools/environment-dev.yaml | |
- name: "Install PDBFixer" | |
shell: bash -l {0} | |
run: | | |
which python | |
python -V | |
pip install -e . | |
pytest -vs pdbfixer |