https://github.com/southernmethodistuniversity/urva
Tools for URVA
https://github.com/southernmethodistuniversity/urva
Last synced: about 1 month ago
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Tools for URVA
- Host: GitHub
- URL: https://github.com/southernmethodistuniversity/urva
- Owner: SouthernMethodistUniversity
- License: mit
- Created: 2023-09-27T21:14:28.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2024-09-11T19:39:16.000Z (almost 2 years ago)
- Last Synced: 2025-03-03T03:13:16.816Z (over 1 year ago)
- Language: Python
- Homepage: https://southernmethodistuniversity.github.io/URVA/
- Size: 5.65 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# URVA
## Citation for Use
```bibtex
@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
```bash
python3 -m venv ~/.venv/urva
. ~/.venv/urva/bin/activate
pip install -U pip wheel setuptools
pip install -r requirements.txt
```