kcbhamu's repositories
VASProcar-Python-tools-VASP
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml). https://doi.org/10.5281/zenodo.6343960
MD-Simulation--Gromacs
Gromacs MD Run from CHARMM-Gui and Results Analysis
Ab-initio-tools
Set of tools that can help with the pre- and post-processing of first-principles calculations (primarily QE)
aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
Automatic-wannier-flow
Automatic construction of wannier functions for any 3D transition metal based system with or without SOC
CP2K_tools
Codes for preparing/postprocessing CP2K input/output files
curie_calculator
Magnetic critical temperature Calculator
DielectricKit
High-performance Fortran program to calculate polarizability and inverse dielectric response function.
epw-school-2021
2021 Virtual School on Electron-Phonon Physics and the EPW code
espresso_pranabdas
Notes and tutorials on density functional theory calculations using Quantum Espresso.
FourPhonon
Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.
MechElastic
A Python library to calculate elastic properties of materials.
MS_Research21
This contains quantum-espresso input files and guides in calculating band structures, DOS, PDOS and etc.
PAOFLOW
Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
py4vasp
Python interface for VASP
SIMsalabim
A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)
ThermoPlotter
A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.
VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
WMD-group.github.io
Group website