Molecular grids used in computational chemistry
Project description
HORTON-GRID
The Grid used in Helpful Open-source Research TOol for N-fermion systems.
Overview
HORTON-GRID is an integral grid that was initially implemented in Horton 2. This updated version now supports Python 3.10 and above.
HORTON-GRID is an essential tool used in computational chemistry. It provides functionalities for creating and manipulating molecular grids which are used in various scientific computations.
For more information, visit HORTON's website: http://theochem.github.io/horton/latest
Key Features
- Molecular grids for computational chemistry.
- Implemented in Python 3.10 for broad compatibility with scientific computing packages.
- Adheres to strict code formatting standards, using tools such as Black and Ruff.
- Built with a focus on scientific research and education.
Installation
Clone the repository:
git clone git@github.com:yingxingcheng/horton-grid.git
Navigate to the horton-grid directory:
cd horton-grid
Install the package:
pip install .
Dependencies
The horton-grid project depends on the following Python packages:
- NumPy
- pre-commit
- pytest
- nose
These dependencies will be automatically installed when you install horton-grid.
Project details
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