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9 public repositories
matching this topic...
BandUP: Band Unfolding code for Plane-wave based calculations
Updated
Apr 13, 2021
Fortran
Input file writers and output file readers for the density functional theory code CASTEP.
Updated
Apr 14, 2022
Python
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
Updated
Nov 18, 2022
Python
Castep2ShengBTE interface
Updated
Jul 29, 2020
Python
Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
Updated
Jan 23, 2024
Python
Updated
Jun 20, 2022
Python
Light weight parsers and writers for CASTEP input files.
Updated
Apr 21, 2024
Python
Scripts for processing CASTEP output files.
Updated
Oct 30, 2024
Python
Some VASP scripts, adapted from other sources
Updated
Sep 26, 2017
Python
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