| Name | Version | Summary | date |
| aiida-kkr |
2.3.0 |
AiiDA plugin for the JuKKR codes |
2024-11-28 22:04:02 |
| aim2dat |
0.2.0 |
Automated Ab-Initio Materials Modeling and Data Analysis Toolkit: Python library for pre-, post-processing and data management of ab-initio high-throughput workflows for computational materials science. |
2024-11-07 12:03:57 |
| sisl |
0.15.2 |
Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport |
2024-11-06 15:09:26 |
| 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 |
| 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 |
| 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 |