Li-Kezhi's repositories
Exp_GCMS-data
To obtain GC-MS area automatically from the computer
MS_MullikenPopulationArrayDMol3
To plot Mulliken Population Array
Exp_IR-SeriesPlotting
Plot time-dependent IR spectra
Exp_NonLinearEquations
Solve non-linear (overdetermined) equations by scipy.optimize.leastsq
Exp_NonLinearEquationsLMFIT
Solve non-linear (overdetermined) equations by LMFIT pack
Exp_ReactionRateCalc
Help calculate reaction rate related parameters from original data
Exp_SciTools
Using Python LMFIT to fit peaks
VASP-Kezhi
Personal scripts for VASP
Exp_Soft_X_Ray_Data_Formatting
Formatting file to support Athena
Exp_TEM2XRD
Transform diffraction image to XRD-like data
gitignore
A collection of useful .gitignore templates
INCAR
A generic INCAR file for the density functional theory package VASP
MacroDensity
Analyse VASP density & potential grids using python
mpltex
mpltex is a python package for producing publication quality images using matplotlib.
scripts
Various scripts used to maintain Fink, the web site and the binary distribution. They are not intended for use by the general public.
ScriptsForVASP
Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and analysis.
spa2csv
Simple converter for Thermo Fisher Scientific spectrum binary format *.SPA
thuthesis
LaTeX Thesis Template for Tsinghua University
VASP-scripts
my scripts folder, now in sync
vasp_scripts
Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.
vasputil
Command-line utilities and Python libraries designed to make life with VASP easier
VASPy
Processing VASP files with Python