What's Changed
- Initial workflow structure: MD, TDDFT, NACs, and NAMD steps + results summary by @laylaHeidari in #1
- update by @laylaHeidari in #3
New Contributors
- @laylaHeidari made their first contribution in #1
Full Changelog: https://github.com/AkimovLab/Project_CZTS/commits/v1.0.0