li-kezhi Goto Github PK

arcomage

A game rebuilt derived from Might and Magic VII

blog

Source code and other material for my blog posts.

exp_gcms-data

To obtain GC-MS area automatically from the computer

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

exp_soft_x_ray_data_formatting

Formatting file to support Athena

exp_srxrd-formatting

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

li-kezhi.github.io

macrodensity

Analyse VASP density & potential grids using python

mpltex

mpltex is a python package for producing publication quality images using matplotlib.

ms_mullikenpopulationarraydmol3

To plot Mulliken Population Array

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-kezhi

Personal scripts for VASP

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