Metadata-Version: 2.1
Name: pyopencap
Version: 1.2.6
Summary: An open source package for metastable electronic states in molecules.
Home-page: UNKNOWN
Author: James Gayvert
Author-email: jrg444@gmail.com
License: UNKNOWN
Project-URL: Source code, https://github.com/gayverjr/opencap
Project-URL: Documentation, https://gayverjropencap.readthedocs.io/en/latest/
Platform: UNKNOWN
License-File: LICENSE
Requires-Dist: numpy (>=1.19)
Requires-Dist: pandas (>=1.3.5)
Requires-Dist: scipy (>=1.7.0)

PyOpenCAP is an open-source package aimed at extending the capabilities of electronic structure packages to 
describe metastable electronic states. 

Currently supported electronic structure packages are:

- Q-Chem
- OpenMolcas
- PySCF
- Psi4
- Columbus

Currently available features:

- Box and Voronoi CAPs
- Trajectory analysis tools

All PyOpenCAP wheels distributed on PyPi are MIT licensed.


