Metadata-Version: 2.4
Name: pyopencap
Version: 1.2.7
Summary: An open source package for metastable electronic states in molecules.
Author: James Gayvert
Author-email: jrg444@gmail.com
Project-URL: Source code, https://github.com/gayverjr/opencap
Project-URL: Documentation, https://gayverjropencap.readthedocs.io/en/latest/
License-File: LICENSE
Requires-Dist: numpy>=1.19
Requires-Dist: pandas>=1.3.5
Requires-Dist: scipy>=1.7.0
Dynamic: author
Dynamic: author-email
Dynamic: description
Dynamic: license-file
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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.
