pyiron - an integrated development environment (IDE) for computational materials science.

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY

Manipulating VASP files with Python.

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

A Python library for electronic structure pre/post-processing

atomate2 is a library of computational materials science workflows

p4vasp, the VASP Visualization Tool

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Phonon anharmonicity analysis from molecular dynamics

Fix lattice component(s) during relaxation in VASP

BandUP: Band Unfolding code for Plane-wave based calculations

An updated version of the VASP2WANNIER90v2 interface

Fermi surface generation, analysis and visualisation.

Python package to analyse electron density & electrostatic potential grids

Defect structure-searching employing chemically-guided bond distortions

An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Dealing with slabs for first principles calculations of surfaces

DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。