theochem / denspart_horton2

Density-Based Fuzzy Atoms-in-Molecules Partitioning Package

DensPart

About

License

DensPart is distributed under GPL License version 3 (GPLv3).

Dependencies

The following dependencies will be necessary for DensPart to build properly,

• Python >= 2.7, >= 3.5: http://www.python.org/
• SciPy >= 0.11.0: http://www.scipy.org/
• NumPy >= 1.9.1: http://www.numpy.org/
• Nosetests >= 1.1.2: http://readthedocs.org/docs/nose/en/latest/
• HORTON >= 2.0.1: http://theochem.github.io/horton/2.0.1/index.html

The dependence on HORTON is only because of the grid module. This will be replaced by qcgrids in the near future.

Installation

To install DensPart:

python ./setup install --user

Testing

To run tests:

nosetests -v denspart

denspart_horton2's Issues

How to use DensPart?

Dear Developers,
I intend to derive force-field for a MOF using QuickFF. I have used the CP2K program to obtain the Ab Initio Hessian and charge density (cube file). To partition charge density to charges on atoms using HORTON, I wanted to use horton-cpart.py as described in the Doc Page and soon learned that the program was deprecated. As per Prof. Toon Verstraelen's indication, I think it would be apt to use DensPart program. However, I am unable to find any documentation on its usage. Any help in this regard will be appreciated. Thanks in advance
Nimish.