Add homonuclear diatomic rank #32
Workflow file for this run
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name: Python Test | |
on: [push, pull_request] | |
jobs: | |
test: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: ["3.9", "3.10", "3.11"] | |
steps: | |
- name: Checkout repository | |
uses: actions/checkout@v2 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v2 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: Install dependencies | |
run: | | |
python -m pip install --upgrade pip | |
pip install torch==2.2.0 | |
bash scripts/install-pyg.sh | |
bash scripts/install-dgl.sh | |
pip install .[test] | |
pip install mace-torch | |
pip install "pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168" | |
- name: Run tests | |
run: | | |
pytest tests |