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Installing Grad-DFT and running tests

Cleaned up the B88 tests. They now pass to high tolerance #49

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Cleaned up the B88 tests. They now pass to high tolerance

Cleaned up the B88 tests. They now pass to high tolerance #49

Workflow file for this run

.github/workflows/install_and_test.yml at 7959871
name: Installing Grad-DFT and running tests
on: [push]
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, macos-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
- name: Run integration tests
run: |
pytest -v tests/integration/test_non_xc_energy.py
pytest -v tests/integration/test_classical_functionals.py
pytest -v tests/integration/test_predict_B88.py
pytest -v tests/integration/test_predict_B3LYP.py