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Use pdb instead of xyz files #136

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Use pdb instead of xyz files

Use pdb instead of xyz files #136

Workflow file for this run

.github/workflows/pytest.yaml at f296f63
name: tests
on:
push:
branches: [main]
pull_request:
schedule:
- cron: "14 3 * * 1" # at 03:14 on Monday.
jobs:
pytest:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
python-version:
- "3.11"
- "3.10"
- "3.12"
os:
- ubuntu-latest
packmol-version:
- "20.15.1"
steps:
- uses: actions/checkout@v3
- uses: actions/setup-node@v4
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v3
with:
python-version: ${{ matrix.python-version }}
- name: Install Poetry
uses: snok/install-poetry@v1
with:
virtualenvs-create: true
virtualenvs-in-project: true
- name: Install package
run: |
poetry install --no-interaction
- name: Install packmol
run: |
wget https://github.com/m3g/packmol/archive/refs/tags/v${{ matrix.packmol-version}}.tar.gz
tar -xvf v${{ matrix.packmol-version}}.tar.gz
cd packmol-${{ matrix.packmol-version}}
make
- name: Pytest
run: |
# add packmol to path
export PATH=$PATH:$(pwd)/packmol-${{ matrix.packmol-version}}
poetry run python --version
poetry run coverage run -m pytest -vv
poetry run coverage xml
- name: Upload coverage reports to Codecov
uses: codecov/codecov-action@v3
env:
CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}