Molecular partitioning schemes used in computational chemistry
Project description
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
Project details
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