8 Repositories
Python MDMC-vasp Libraries
Wannier & vASP Postprocessing module
WASPP module Wannier90 & vASP Postprocessing module with functionalities I needed during my PhD. Being updated Version: 0.5 Main functions: Wannier90
4 Dec 27, 2022
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron pyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in a common platform: Atomi
20 Dec 22, 2022
A Python library for electronic structure pre/post-processing
PyProcar PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculati
124 Dec 7, 2022
A collection of simple tools that proved to be needed for hadling large periodic calculations with the VASP software package.
VESTA-tools A collection of simple tools that proved to be needed for handling large periodic calculations with the VASP software package. distTotCalc
2 Dec 14, 2021
Implementation of the MDMC method to search for magnetic ground state using VASP
Implementation of MDMC method ( by Olga Vekilova ) to search for magnetic ground state using VASP
1 Nov 27, 2021
Python Processing Tool for Vasp Ipnut/Output
PivotPy A Python Processing Tool for Vasp Input/Output. A CLI is available in Powershell, see Vasp2Visual. stylea{text-decoration: none !important;c
5 Aug 16, 2022
A script depending on VASP output for calculating Fermi-Softness.
Fermi softness calculation for Vienna Ab initio Simulation Package (VASP) Update 1.1.0: Big update: Rewrote the code. Use Bader atomic division instea
11 Nov 8, 2022
Automation of VASP DFT workflows with ASE - application scripts
This repo contains a library that aims at automatizing some Density Functional Theory (DFT) workflows in VASP by using the ASE toolkit.
5 Sep 6, 2022