| Name | Version | Summary | date |
| dpdata |
0.2.22 |
Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc. |
2025-01-21 06:27:31 |
| cgcnn2 |
0.2.1 |
Crystal Graph Convolutional Neural Networks |
2025-01-17 21:19:46 |
| xdatbus |
0.3.7 |
A Python package enhancing VASP AIMD simulation |
2025-01-17 04:50:10 |
| elastensor |
0.0.1 |
A package designed to assist with the creation of 3rd order elastic constants from DFT |
2025-01-09 04:12:52 |
| pyphotonics |
0.2.0 |
The PyPhotonics python code is a post-processing code written entirely in python which takes as input the output files of the VASP and phonopy codes for a defect system, and calculates the Huang-Rhys factor and the PL lineshapes for that system. |
2024-12-16 01:35:47 |
| qphGamma |
0.2.2 |
A package for finding quasiparticle and quasihole scattering rates |
2024-12-05 17:40:25 |
| magviewer |
0.0.2 |
ncl-MAGMOM viewer |
2024-12-04 14:59:08 |
| ipyvasp |
0.9.89 |
A processing tool for VASP DFT input/output processing in Jupyter Notebook. |
2024-12-02 02:13:51 |
| pymatgen |
2024.11.13 |
Python Materials Genomics is a robust materials analysis code that defines core object representations for structures |
2024-11-13 19:09:30 |
| atomate2 |
0.0.18 |
atomate2 is a library of materials science workflows |
2024-11-12 16:54:50 |
| defectpl |
0.1.2 |
A unified package for optical properties of point defects. |
2024-10-31 11:24:31 |
| dftanalyzer |
2.0.6 |
Data visualization for DFT codes |
2024-10-23 20:09:13 |
| mp-pyrho |
0.4.5 |
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes. |
2024-10-22 22:21:33 |
| custodian |
2024.10.16 |
A simple JIT job management framework in Python. |
2024-10-16 16:55:45 |
| ramannoodle |
0.5.0 |
Calculate Raman spectra from first-principles calculations. |
2024-10-04 01:12:00 |
| ifermi |
0.3.5 |
Fermi surface plotting tool from DFT output |
2024-08-20 11:09:38 |
| pymatgen-analysis-diffusion |
2024.7.15 |
Pymatgen add-on for diffusion analysis. |
2024-07-15 17:35:09 |
| pymatgen-io-validation |
0.0.3 |
A comprehensive I/O validator for electronic structure calculations |
2024-05-08 23:24:20 |