A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

• UpdatedSep 29, 2024
• Python

VASP Integrated Supporting Environment

• UpdatedFeb 26, 2025
• Python

Utility scripts and programs for VASP calculations

• UpdatedMar 13, 2025
• Fortran

Codes for automating standard VASP and VASP-related calculations.

• UpdatedJan 14, 2025
• Python

A web app to help create POSCAR and INCAR files for VASP

• UpdatedDec 14, 2024
• Python

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.

• UpdatedFeb 17, 2025
• Python

Implementation of Bardeen and Tersoff-Hamann approximations.

• UpdatedNov 20, 2024
• Fortran

It's an automation script for running VASP.(VASP: Top-tier materials science software using density functional theory for precise electronic structure simulations, vital for predicting material properties and studying chemical reactions.)

• UpdatedFeb 14, 2025
• Shell

Post-processing tool-set for ab-intio calculations using VASP.

• UpdatedJan 2, 2023

Some VASP processing and convergence-testing shell scripts.

• UpdatedOct 4, 2021
• Jupyter Notebook

Code to create EC interface calculations with VASP and extract data

• UpdatedOct 23, 2024
• Python

BASH script

• UpdatedJul 29, 2022
• Shell

A dhall package for vasp configuration

• UpdatedSep 22, 2021
• Dhall

Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.

• UpdatedSep 16, 2021
• Python

In this repository, you can find some tools designed to post-process the results of VASP simulations.

• UpdatedJun 7, 2024
• Python

Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.

• UpdatedMar 29, 2024
• Python

Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit

• UpdatedMar 10, 2024
• Python