| Name | Version | Summary | date |
| TB2J |
0.9.12.7 |
TB2J: First principle to Heisenberg exchange J using tight-binding Green function method |
2025-07-25 08:59:53 |
| ipyvasp |
1.0.1 |
A processing tool for VASP DFT input/output processing in Jupyter Notebook. |
2025-07-20 19:46:39 |
| castep-outputs |
0.2.0 |
A package for extracting information from castep outputs |
2025-07-17 10:33:21 |
| PyProcar |
6.5.0 |
A Python library for electronic structure pre/post-processing. |
2025-06-20 18:24:53 |
| dftbplus-step |
2025.3.3 |
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code. |
2025-03-03 20:37:43 |
| aton |
0.2.4 |
The Ab-iniTiO & Neutron research toolbox, or ATON, provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science. |
2025-02-26 19:14:58 |
| rgmol |
0.1.1.5 |
Visualization and computation of various chemical properties from DFT softwares. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT. |
2025-02-18 12:59:07 |
| quacc |
0.12.1 |
A platform to enable high-throughput, database-driven quantum chemistry and computational materials science |
2025-02-11 23:16:50 |
| atomate2 |
0.0.19 |
atomate2 is a library of materials science workflows |
2025-01-31 12:58:17 |
| pymatgen-analysis-defects |
2025.1.18 |
Pymatgen extension for defects analysis |
2025-01-19 04:23:30 |
| thotpy |
5.5.1 |
The Text enHancement & Optimization for scienTific research with Python, or just ThothPy, allows you to create, modify and analyze all kinds of text files, with a special focus on (but not limited to) ab-initio calculations. |
2025-01-07 16:24:48 |
| 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 |
| 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 |
| 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 |