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abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

bash_scripts_all

All bash scripts from cavatina.

bayesianopt4dftu

Bayesian Optimization Toolkit for Hubbard U Parameters in DFT+U (Refactored, Enhanced, & Active Version)

deepdft

A SVT-featured deep learning DFT surrogate model (bachelor dessertation)

deepmd-kit-ng

A deep learning package for many-body potential energy representation and molecular dynamics

deltaspin

A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP

deltaspinkit

html2pdf_bookdown

An automated HTML to PDF converter for eBooks created with Bookdown

matplotlib_examples

matplotlib examples

ogreinterface

Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.

py-setproctitle

A Python module to customize the process title

python_scripts_all

All python scripts from cavatina.

q-e

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

runningsimulator

GPS轨迹-户外跑模拟器

spinforce

A spin force calculator using the DFT code SPHInX

vasp-dos-plots

This code is to plot the projected density of states (Spin pol. + SO) from the VASP output file. It requires only POSCAR, DOSCAR files.

vasp-elastic

Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities

vasp.vim

A enhanced syntax highlighter for VASP based on alejandrogallo/vasp.vim

zavier_starship_config

My personal Starship TOML configuration

zavier_vim_config

My personal Vim configuration