| Name | Version | Summary | date |
| aqme |
1.7.0 |
Automated Quantum Mechanical Environments |
2024-10-31 16:53:08 |
| defectpl |
0.1.2 |
A unified package for optical properties of point defects. |
2024-10-31 11:24:31 |
| mp-pyrho |
0.4.5 |
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes. |
2024-10-22 22:21:33 |
| ramannoodle |
0.5.0 |
Calculate Raman spectra from first-principles calculations. |
2024-10-04 01:12:00 |
| atomate2-turbomole |
0.3 |
The atomate2-turbomole package is a workflow package for Turbomole |
2024-09-12 14:32:38 |
| surfpack |
1.0.0 |
Density Functional Theory for surfaces and interfaces |
2024-09-11 17:13:27 |
| solid-dmft |
3.3.1 |
solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library |
2024-08-29 18:57:56 |
| python-autojob |
0.12.0b1 |
tools for automating job creation and management for DFT calculations |
2024-08-22 01:17:56 |
| ifermi |
0.3.5 |
Fermi surface plotting tool from DFT output |
2024-08-20 11:09:38 |
| molcomplex |
1.0.3 |
Molecular Complexity Calculations |
2024-07-20 06:23:58 |
| ElecPhys |
0.0.57 |
Electrophysiology data processing |
2024-05-22 18:44:15 |
| viewORCA |
0.2.2 |
This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial. |
2024-05-20 04:18:02 |
| tgm-pymlip |
0.0.2 |
Package of scripts for MLIP training, validation, and deployment developed while in Szilvasi Group |
2024-03-28 18:27:39 |