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autograd

Efficiently computes derivatives of numpy code.

chengcheng-xiao

chengcheng-xiao.github.io

Personal Blog

cp2k_tools

Codes for preparing/postprocessing CP2K input/output files

dft_vim_syntax

My vim syntax hightlight for DFT packages

homebrew-extras

Some Homebrew formulae.

hosts2surge

Convert hosts file to Surge configuration

jsmol-models

mpipymc

A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

onetep-tutorials-mkdocs

Tutorials for the ONETEP Linear-Scaling DFT Code

p4vasp

p4vasp, the VASP Visualization Tool

periodic_nbo

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

ptcl

Periodic Table - Command Line version

pyband

band plot using python matplotlib

pymatgen

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

rotsph

Rotation Matrix for Real Spherical Harmonics

serverless-dns

The RethinkDNS resolver that deploys to Cloudflare Workers, Deno Deploy, Fastly, and Fly.io

slides

ssadndp

sumo

Heavyweight plotting tools for ab initio calculations

tb_play

A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE

tools

DFT post processing tools

tutorials-ccx

Tutorials for the ONETEP Linear-Scaling DFT Code

vasp2wan90_v2_fix

An updated version of the VASP2WANNIER90v2 interface

vasp_bond_fix

Fixing bond length in relaxation process for VASP

vasp_df2-c09

This repo adds vdW-DF2-C09 exchange correlation functional to VASP

vasp_lol

VASP - Localized Orbital Locator + Electron Localizability Indicator

vasp_opt_axis

Fix lattice component(s) during relaxation in VASP

vaspbandunfolding

a python class for dealing with VASP WAVECAR.