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1. SMTG-Bham/doped SMTG-Bham/doped Public

   doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr...

   Python 238 41

2. SMTG-Bham/ShakeNBreak SMTG-Bham/ShakeNBreak Public

   Defect structure-searching employing chemically-guided bond distortions

   Python 114 23

3. SMTG-Bham/easyunfold SMTG-Bham/easyunfold Public

   Band structure unfolding made easy!

   Python 61 15

4. SMTG-Bham/sumo SMTG-Bham/sumo Public

   Heavyweight plotting tools for ab initio calculations

   Python 243 85

5. vaspup2.0 vaspup2.0 Public

   VASP Convergence Testing (for Energy & Dielectric Constants)

   Shell 56 13

6. WMD-group/PyTASER WMD-group/PyTASER Public

   Python package to simulate differential absorption spectra of crystals from first principles

   Python 33 8