quansilong's repositories
seekpath
A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
mcu
Modeling and Crystallographic Utilities
ELASTIC3rd
Calculate 3rd order elastic constant.
pywt
PyWavelets - Wavelet Transforms in Python
machine_learning_beginner
机器学习初学者公众号作品
CP2K_for_Windows
CP2K binaries for 32bit Windows
vasp_tools
Some useful vasp scripts and tools
xyz2mol
Converts and xyz file to an RDKit mol object
pyband
band plot using python matplotlib
pandoc
Universal markup converter
lihang-code
《统计学习方法》的代码实现
1st_VASPKIT_CUP
Source codes of the 1st VASPKIT-PAPATERA CUP Awards
Fixed_Coordinates
A simple script to fix the coordinates of specified atoms in the POSCAR format file, allowing to constraint the motion of these atoms during simulations in VASP.
STM_2DScan
STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.
Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
ComputationalPhysicsHomework
Computational Physics
usefultools-for-vasp
A lite tool for monitoring convergence in VASP relaxation
cp2k-tools
DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
RDF
A code to compute the radial distribution function
raman_spectrum_analysis
Python methods to fit raman spectra, interactively or automatically.
DFT-EXERCISES
DENSITY FUNCTIONAL THEORY EXERCISES
pyprocar
A python package for analyzing PROCAR files obtained from VASP and Abinit
wenat-client-java
Wenat内网穿透，java版客户端
ustcbeamer
简单的演示文稿类（用于讲演）. A Simple Demonstration of Beamer Class for Presentation