pyvasptools

Provides Python scripts for analyzing the:

• Radial distribution function (RDF) — calculated directly from VASP structure files (POSCAR)
• Density of states (DOS) — calculated directly from VASP output files (vaspout.h5)
• Crystal orbital Hamilton population analysis — analyzed beforehand with LOBSTER
• Electron localization function partitioning — analyzed beforehand with critic2

Installation

Requires Python ≥ 3.10.14.

1. Create a Python environment to isolate the package dependencies:

   python3 -m venv ~/envs/pyvasp_tools
   

2. Activate the Python environment:

   source ~/envs/pyvasp_tools/bin/activate
   

3. Install the package from PyPI:

   pip install pyvasptools
   

   Or install from a local clone (for development):

   cd /path/to/pyvasptools/
   pip install .
   

Sample data

The example VASP outputs used by the tests and demos are too large for git and are hosted on Zenodo: https://doi.org/10.5281/zenodo.22182966

Download the archive and unzip its contents into the repository root so that a sample_data/ folder sits next to this README:

cd /path/to/pyvasptools/
# download sample_data.zip from the Zenodo record above, then:
unzip sample_data.zip