Installation
PsiRESP depends on Psi4 and RDKit, neither of which are available on PyPI. It is highly recommended to first create an environment with these dependencies:
git clone https://github.com/lilyminium/psiresp
cd psiresp
# create new environment with dependencies
conda env create -f devtools/conda-envs/environment.yaml
conda activate psiresp
The easiest approach to install the latest release is then to use pip:
# pip
pip install psiresp
If you need the latest development environment, build from source:
# build the package
python setup.py develop # or python setup.py install if not creating a development environment
To run tests:
cd psiresp/tests/
pytest . --disable-pytest-warnings
Dependencies
The core dependencies of PsiRESP are:
Psi4 and RDKit are only available via conda
, so it is best to use conda
to create your Python environment. An environment file is provided for
use with conda
, as demonstrated above.