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Add periodic boundary conditions with full 1BZ sampling #187

Add periodic boundary conditions with full 1BZ sampling

Add periodic boundary conditions with full 1BZ sampling #187

name: Installing Grad-DFT and running tests
on:
pull_request:
types:
- synchronize
- opened
- reopened
jobs:
build:
runs-on: ${{ matrix.os }}
env:
PYSCF_CONFIG_FILE: ".github/workflows/pyscf_conf.py"
strategy:
matrix:
python-version: ["3.9", "3.10", "3.11"]
os: [ubuntu-latest]
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
- name: Install base dependencies
run: |
python -m pip install --upgrade pip
pip install pytest
pip install -e .
- name: Install extra example dependencies
run: |
pip install -e ".[examples]"
- name: Run unit tests
run: |
pytest -v tests/unit/test_eigenproblem.py
pytest -v tests/unit/test_loss.py
- name: Run integration tests
run: |
pytest -v tests/integration/molecules/test_non_xc_energy.py
pytest -v tests/integration/molecules/test_functional_implementations.py
pytest -v tests/integration/molecules/test_Harris.py
pytest -v tests/integration/molecules/test_predict_B88.py
pytest -v tests/integration/molecules/test_training.py
pytest -v tests/integration/solids/test_training.py
pytest -v tests/integration/solids/test_non_xc_energy.py
pytest -v tests/integration/solids/test_functional_implementations.py