Command Line Tool for quantum chemistry simulation package
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Updated
Oct 5, 2018 - Python
Command Line Tool for quantum chemistry simulation package
ORCA .out, GPAW .txt parser
Utility scripts and programs for VASP calculations
Computational Materials Science Tool Kit
scripts for simplifiing the usual work with results of VASP calculations
A c++ library for reading and manipulating WAVECAR files from VASP
VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.
Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.
A Rust module for manipulating VASP WAVECAR.
Fortran code that convert xyz-file to POSCAR file for VASP calculation
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
Post-processing scripts for VASP output files, with focus on gnuplot formats
Code for calculating elastic modulus with VASP
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).
A dhall package for vasp configuration
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