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1. SMTG-Bham/ShakeNBreak SMTG-Bham/ShakeNBreak Public

   Defect structure-searching employing chemically-guided bond distortions

   Python 85 19

2. compchem_toolkit compchem_toolkit Public

   Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

   Python 3 1

3. 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 148 33

4. WMD-group/MacroDensity WMD-group/MacroDensity Public

   Python package to analyse electron density & electrostatic potential grids

   Python 85 45