Installation

Downloading the Code

The latest code can be obtained from GitHub:

git clone https://github.com/LISA-partitioning-method/horton-part.git

Installing

To install the latest version of HORTON-PART.

pip install horton-part

To install HORTON-PART version 0.0.X:

pip install horton-part==0.0.X

To install the latest version from the repository:

git clone https://github.com/yingxingcheng/horton-part.git
cd horton-part
pip install .

Running Tests

If you want to run the tests, install the test dependencies:

pip install .[tests]

For developers who require all dependencies, install them with:

pip install -e .[dev,tests]

Building the Documentation

To build the documentation using Sphinx into the _build directory:

cd ./doc
./gen_api.sh
sphinx-build -b html . _build

Dependencies

The following dependencies are required for HORTON-PART to build properly:

• quadprog>=0.1.13 : https://github.com/quadprog/quadprog

• cvxopt>=1.3.1 : https://github.com/cvxopt/cvxopt

• qc-grid>=0.0.9 : https://github.com/theochem/grid

• qc-iodata : https://github.com/theochem/iodata

• qc-gbasis>=0.1.0 : https://github.com/theochem/gbasis