| Name | Version | Summary | date |
| amset |
0.5.0 |
AMSET is a tool to calculate carrier transport properties from ab initio calculation data |
2025-03-20 14:28:05 |
| elastensor |
0.0.2 |
A package designed to assist with the creation of 3rd order elastic constants from DFT |
2025-02-14 19:28:46 |
| fplore |
0.6.1 |
FPLO run evaluation |
2025-02-12 10:12:01 |
| shakenbreak |
3.4.1 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2025-02-06 18:38:45 |
| siman |
1.8.2 |
Manager for DFT calculations |
2025-02-03 18:16:41 |
| dftanalyzer |
2.0.7 |
Data visualization for DFT codes |
2025-01-30 19:12:10 |
| QuantumTuna |
0.6.1 |
A user-friendly quantum chemistry program for diatomics. |
2025-01-26 16:00:14 |
| symclosestwannier |
1.9.3 |
A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation. |
2024-12-16 13:12:34 |
| 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 |
| sumo |
2.3.10 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-12-13 10:56:48 |
| FODLego |
0.3.11 |
This package creates initial FODs for molecules with atoms up to the third row in th periodic table. |
2024-10-29 05:22:15 |
| bapt |
1.1.0 |
Band alignment plotting tool |
2024-04-30 09:50:40 |
| sumo2 |
0.0.1 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-04-08 11:00:27 |
| rescupybs |
0.1.1.3 |
Band structure plot and wavefunction export from rescuplus *.json and *.h5 file. |
2024-03-10 05:52:22 |
| pytaser |
2.3.0 |
TAS prediction tool |
2024-02-07 23:45:57 |
| vasp-manager |
1.1.4 |
A simple package to run and analyze VASP calculations |
2024-01-17 23:50:29 |
| kinisot |
2.0.2 |
Compute Kinetic and Equibrium Isotope Effects from compchem outputs |
2023-12-19 02:09:08 |
| bandplot |
0.1.6.1 |
Band structure, DOS or phonon band structure plot from vaspkit or phonopy result. |
2023-11-25 00:30:08 |
| hiperccat |
0.0.1 |
tools for automating job creation and management for DFT calculations |
2023-11-23 20:28:57 |
| mkits |
0.90 |
multi-DFT codes assistant program. |
2023-11-06 09:24:28 |