Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
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Updated
Sep 16, 2021 - Python
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
A dhall package for vasp configuration
Some VASP processing and convergence-testing shell scripts.
Post-processing tool-set for ab-intio calculations using VASP.
Implementation of Bardeen and Tersoff-Hamann approximations.
In this repository, you can find some tools designed to post-process the results of VASP simulations.
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.
VASP Integrated Supporting Environment
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.)
Code to create EC interface calculations with VASP and extract data
Codes for automating standard VASP and VASP-related calculations.
Utility scripts and programs for VASP calculations
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