README.md

URVA

Citation for Use

@misc{URVA2025,
author={R. Kalescky, Y. Tao and W. Zou and M. Freindorf and D. Cremer and E. Kraka},
title={URVA2025},
howpublished={Computational and Theoretical Chemistry Group (CATCO), Southern Methodist University: Dallas, TX, USA},
year={2024},
}

Usage

URVA can be used via either Docker, Apptainer (Singularity) images, or as installed on SMU HPC systems.

Docker

Apptainer (Singularity)

SMU HPC Systems

Docs

Build

python3 -m venv ~/.venv/urva
. ~/.venv/urva/bin/activate
pip install -U pip wheel setuptools
pip install -r requirements.txt