Installation
Much of the functionality in PsiRESP depends on RDKit, Psi4, and
QCFractal.
These packages are easiest distributed through
Anaconda, so it is highly recommended to install PsiRESP
through conda
.
conda install -c conda-forge psiresp
It is generally recommended to install this fully-featured version, as typical usage involving Psi4 and SMILES will require all dependencies. However, you may have already pre-computed molecule geometries, grids, and electrostatic potentials. (An example of using PsiRESP in this minimal way is provided in the example tutorials). Alternatively, you may only want to install a subset of the above dependencies, which are quite heavy. Therefore, a version with minimal dependencies is provided on both conda-forge and PyPI. Via conda, it can be installed with:
conda install -c conda-forge psiresp-base
Only the minimal version is on PyPI:
pip install psiresp
It is recommended to install additional dependencies via conda.
Building from source
In order to build from source, clone the repository:
git clone https://github.com/lilyminium/psiresp
cd psiresp
Create an environment with required dependencies:
conda env create -f devtools/conda-envs/environment.yaml
conda activate psiresp
Then 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:
Additional dependencies for full functionality 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.