| Name | Version | Summary | date |
| aton |
0.13.2 |
The Advanced Text Operations for scieNtific python (ATON) provides powerful and comprehensive text-edition tools to edit and analyse simuation data. |
2025-10-30 13:23:55 |
| viewORCA |
0.3.0 |
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. |
2025-10-27 20:33:38 |
| dspawpy |
1.8.3 |
Tools for dspaw |
2025-10-24 03:23:12 |
| qrotor |
4.5.1 |
QRotor |
2025-10-17 11:12:40 |
| quacc |
1.0.6 |
A platform to enable high-throughput, database-driven quantum chemistry and computational materials science |
2025-10-16 23:51:14 |
| mp-pyrho |
0.5.1 |
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes. |
2025-10-13 01:32:43 |
| QuantumTUNA |
0.8.1 |
A user-friendly quantum chemistry program for diatomics. |
2025-10-10 23:54:11 |
| vasp-manager |
1.4.1 |
A simple package to run and analyze VASP calculations |
2025-10-09 05:49:12 |
| ipyvasp |
1.0.5 |
A processing tool for VASP DFT input/output processing in Jupyter Notebook. |
2025-08-24 17:50:51 |
| TB2J |
0.9.12.10 |
TB2J: First principle to Heisenberg exchange J using tight-binding Green function method |
2025-08-19 21:04:02 |
| jahn-teller-dynamics |
0.3.1 |
A comprehensive Python package for Jahn-Teller effect calculations and dynamics |
2025-08-14 11:23:46 |
| pymatgen-io-validation |
0.1.1 |
A comprehensive I/O validator for electronic structure calculations |
2025-08-13 00:17:17 |
| 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 |
| atomate2 |
0.0.21 |
atomate2 is a library of materials science workflows |
2025-06-05 16:42:32 |
| dftbplus-step |
2025.3.3 |
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code. |
2025-03-03 20:37:43 |
| 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 |
| 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 |
| 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 |