HORTON-PART is a computational chemistry package that supports different partition schemes. It is based on the sub-module part of HORTON2, which is written and maintained by Toon Verstraelen (1).
In HORTON3, all sub-modules have been rewritten using the pure Python programming language to support Python 3+. The 'part' module has also been rewritten and is now called denspart module.
However, the algorithm implemented in denspart only uses one-step optimization, which can be computationally expensive for large systems. Additionally, denspart only supports the MBIS partitioning scheme.
Another part module has been rewritten in pure Python programming language by Farnaz Heidar-Zadeh (2). However, the integration grid implemented in this module still uses the old 'grid' from Horton2. HORTON-PART with version 0.0.X is based on this module. Starting from version 1.X.X, HORTON-PART supports the new integration qc-grid.
This version contains contributions from YingXing Cheng (1), Toon Verstraelen (1), Pawel Tecmer (2), Farnaz Heidar-Zadeh (2), Cristina E. González-Espinoza (2), Matthew Chan (2), Taewon D. Kim (2), Katharina Boguslawski (2), Stijn Fias (3), Steven Vandenbrande (1), Diego Berrocal (2), and Paul W. Ayers (2)
- (1) Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium.
- (2) The Ayers Group, McMaster University, Hamilton, Ontario, Canada.
- (3) General Chemistry (ALGC), Free University of Brussels, Brussels, Belgium.
More information about HORTON can be found on this website.
This package implements various partitioning schemes described in this paper, including:
- 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 (LISA) method
- Global version of Linear approximation of the ISA (gLISA) method
horton-part is distributed under GPL License version 3 (GPLv3).
The following dependencies will be necessary for horton-part to build properly,
- quadprog>=0.1.11 : https://github.com/quadprog/quadprog
- cvxopt>=1.3.1 : https://github.com/cvxopt/cvxopt
- qc-grid : https://github.com/theochem/grid
- qc-iodata : https://github.com/theochem/iodata
- gbasis : https://github.com/theochem/gbasis
To install horton-part with version 0.0.x:
pip install horton-partTo install latest horton-part:
git clone http://github.com/yingxingcheng/horton-part
cd horton-part
pip install .To run test, one needs to add tests dependencies for tests:
pip install .[tests]For developers, one could need all dependencies:
pip install -e .[dev,tests]