horton-part 0.0.2

Molecular partitioning schemes used in computational chemistry

HORTON-PART

About

This package implements various partitioning schemes described in this paper.

The methods included in this library are:

• Becke method
• Mulliken method
• Hirshfeld partitioning scheme
• Iterative Hirshfeld (Hirshfeld-I) partitioning scheme
• Iterative stockholder approach (ISA)
• Gaussian iterative stockholder approach (GISA)
• Minimal Basis Iterative Stockholder (MBIS)
• Linear approximation of the ISA (L-ISA) method

License

horton-part is distributed under GPL License version 3 (GPLv3).

Dependencies

The following dependencies will be necessary for horton-part to build properly,

• Python >= 3.10: http://www.python.org/
• SciPy : http://www.scipy.org/
• NumPy : http://www.numpy.org/
• Nosetests : http://readthedocs.org/docs/nose/en/latest/
• pytest : https://docs.pytest.org/en/7.3.x/contents.html
• matplotlib : https://matplotlib.org/
• quadprog>=0.1.11 : https://github.com/quadprog/quadprog
• cvxopt>=1.3.1 : https://github.com/cvxopt/cvxopt
• qc-iodata : https://github.com/theochem/iodata
• horton-grid : https://github.com/yingxingcheng/horton-grid
• pep517 : https://peps.python.org/pep-0517/ (for developers)
• pre-commit : https://pre-commit.com/ (for developers)
• horton-grid : http://github.com/yingxingcheng/horton-grid

In order to use horton-grid, the following libraries with latest version should be installed manually.

• gbasis : https://github.com/theochem/gbasis (for running examples only)

To fix the error and install the required libraries, follow these steps:

• Go to the gbasis GitHub repository: https://github.com/theochem/gbasis
• Follow the installation instructions provided in the repository's README file.

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

Installation

To install horton-part:

git clone http://github.com/yingxingcheng/horton-part
cd horton-part
pip install . [--user]

For developers:

pip install -e .

Testing

To run tests:

git clone http://github.com/yingxingcheng/horton-part
pytest horton-part