| Name | Version | Summary | date |
| sumo2 |
0.0.1 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-04-08 11:00:27 |
| siman |
1.7.0 |
Manager for DFT calculations |
2024-04-01 11:29:24 |
| psi4-step |
2024.3.17 |
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4 |
2024-03-17 21:24:23 |
| ElecPhys |
0.0.56 |
Electrophysiology data processing |
2024-03-11 13:30:33 |
| rescupybs |
0.1.1.3 |
Band structure plot and wavefunction export from rescuplus *.json and *.h5 file. |
2024-03-10 05:52:22 |
| symclosestwannier |
1.1.19 |
A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation. |
2024-03-05 09:23:36 |
| fplore |
0.6 |
FPLO run evaluation |
2024-03-04 14:38:49 |
| shakenbreak |
3.3.1 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2024-02-29 22:42:03 |
| atomate2 |
0.0.14 |
atomate2 is a library of materials science workflows |
2024-02-29 14:34:54 |
| pymatgen-analysis-defects |
2024.2.24 |
Pymatgen extension for defects analysis |
2024-02-23 21:49:42 |
| mp-pyrho |
0.4.4 |
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes. |
2024-02-23 02:55:28 |
| surfpack |
0.0.0 |
Density Functional Theory for surfaces and interfaces |
2024-02-15 21:03:32 |
| eminus |
2.7.1 |
A pythonic plane wave density functional theory (DFT) code. |
2024-02-09 14:51:28 |
| pytaser |
2.3.0 |
TAS prediction tool |
2024-02-07 23:45:57 |
| ifermi |
0.3.4 |
Fermi surface plotting tool from DFT output |
2024-02-06 21:14:44 |
| dftbplus-step |
2024.1.18 |
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code. |
2024-01-19 00:20:38 |
| vasp-manager |
1.1.4 |
A simple package to run and analyze VASP calculations |
2024-01-17 23:50:29 |
| sumo |
2.3.8 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-01-10 12:29:05 |
| 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 |