https://github.com/theochem/denspart_horton2

Density-Based Fuzzy Atoms-in-Molecules Partitioning Package
https://github.com/theochem/denspart_horton2

Last synced: over 1 year ago
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Density-Based Fuzzy Atoms-in-Molecules Partitioning Package

• Host: GitHub
• URL: https://github.com/theochem/denspart_horton2
• Owner: theochem
• License: lgpl-3.0
• Created: 2017-08-17T14:21:02.000Z (almost 9 years ago)
• Default Branch: master
• Last Pushed: 2017-08-18T15:56:56.000Z (almost 9 years ago)
• Last Synced: 2025-01-18T11:22:35.885Z (over 1 year ago)
• Language: Python
• Homepage:
• Size: 2.78 MB
• Stars: 0
• Watchers: 6
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
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:

```bash

python ./setup install --user

```

Testing

-------

To run tests:

```bash

nosetests -v denspart

```