Description:
hortonpart 0.0.2
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
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Customer Reviews
There are no reviews.
