GULPy

GULPy is a Python interface for the General Utility Lattice Program (GULP). The package provides several functions to:

• Interface pymatgen structures and molecules and write them as GULP files, including the correct labels, shells etc.
• Writing input files and launching GULP optimization, single-point and MD jobs
• Parsing GULP output files

Installation

This software requires the following packages:

• numpy
• pymatgen
• pandas
• rdkit
• networkx
• PyYAML

conda upgrade conda
conda create -n gulpy python=3.7 numpy pandas networkx pymatgen>=2020.3.2 scikit-learn -c conda-forge
conda activate gulpy
conda install rdkit -c rdkit

You can then install GULPy by running

pip install .

Examples

Examples on how to use the software can be found in the tests folders inside each module. A documentation for the package is under development.