Install

Installation

The latest release version can be installed with:

pip install chemreps

The latest development version can be installed by:

git clone https://github.com/chemreps/chemreps

cd chemreps

pip install -e .

Dependencies

chemreps requires:

  • Python (>=3.6)

  • NumPy (>=1.12)

  • cclib (>=1.5)

  • QCElemental

Optional Dependencies

  • RDKit

Testing

Tests can be run in the top-level directory with the command pytest -v --cov=chemreps tests/