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BigChem implementation #317

BigChem implementation

BigChem implementation #317

Workflow file for this run

# Testing with packages that are available from PIP
# this is faste than the tests needing conda
name: Tests with Pip
on:
push:
branches: [ master ]
pull_request:
# The branches below must be a subset of the branches above
branches: [ master ]
schedule:
- cron: '36 21 * * 6'
jobs:
build-linux:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12" ]
steps:
- uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.python-version }}
cache: 'pip'
# most of the dependencies
- name: Install dependencies with PIP
run: |
pip install numpy networkx six pytest pytest-cov ase
# rdkit: PyPi only supplies it for 3.7-3.11
- name: Install rdkit
if: matrix.python-version != '3.12'
run: |
pip install rdkit
- name: pytest
run: |
pytest -v --cov=geometric geometric/tests/
# - name: Codecov upload
# uses: codecov/codecov-action@v1
# with:
# flags: unittests-pip
# fail_ci_if_error: true
# verbose: true