shoutao-zhang Goto Github PK

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

arups_from_vasp

Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).

basis_set_exchange

A repository for quantum chemistry basis sets

basis_set_exchange-xmlconvert

Conversion from BSE XML to new JSON format

binpo

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

d-band-center

Calculate s, p or d band centers from VASP DOSCAR files using python 3

drawio-desktop

Official electron build of diagrams.net

dynaphopy

Phonon Analysis from Molecular Dynamics Data

elasticpost

POST code for second order elastic constant

ford

Automatically generates FORtran Documentation from comments within the code.

gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

hefei-namd

ab-initio nonadiabatic molecular dynamics program

ifermi

Fermi surface generation, analysis and visualisation.

irvsp

Please cite this code: J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

mdcthermalc

A software to calculate thermal conductivity quickly and accurately

pr_deep_learning

pyband

band plot using python matplotlib

pygwbse

python workflow for GW-BSE calculation

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyprocar

A Python library for electronic structure pre/post-processing

pyqt_vasp_stm

shoutao-research-group

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vasp_bond_fix

Fixing bond length in relaxation process for VASP

vasp_fermisurface

vasp_lol

VASP - Localized Orbital Locator

vasp_opt_axis

Fix lattice component(s) during relaxation in VASP

vaspbandunfolding

a python class for dealing with VASP WAVECAR.

vaspposcarmayavi

Use 3D visualization software Mayavi to visualize VASP POSCAR file.