| Name | Version | Summary | date |
| dftbplus-step |
2024.12.14 |
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code. |
2024-12-14 22:47:12 |
| dspawpy |
1.7.3 |
Tools for dspaw |
2024-12-09 02:12:20 |
| psi4-step |
2024.12.7 |
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4 |
2024-12-07 15:48:02 |
| ipyvasp |
0.9.89 |
A processing tool for VASP DFT input/output processing in Jupyter Notebook. |
2024-12-02 02:13:51 |
| aiida-kkr |
2.3.0 |
AiiDA plugin for the JuKKR codes |
2024-11-28 22:04:02 |
| atomate2 |
0.0.18 |
atomate2 is a library of materials science workflows |
2024-11-12 16:54:50 |
| 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 |
| mp-pyrho |
0.4.5 |
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes. |
2024-10-22 22:21:33 |
| pymatgen-analysis-defects |
2024.10.22 |
Pymatgen extension for defects analysis |
2024-10-22 22:02:35 |
| quacc |
0.11.7 |
A platform to enable high-throughput, database-driven quantum chemistry and computational materials science |
2024-10-11 16:14:16 |
| 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 |