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

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

p4vasp, the VASP Visualization Tool

atomate2 is a library of computational materials science workflows

Phonon anharmonicity analysis from molecular dynamics

BandUP: Band Unfolding code for Plane-wave based calculations

Fix lattice component(s) during relaxation in VASP

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.

An updated version of the VASP2WANNIER90v2 interface

Python package to analyse electron density & electrostatic potential grids

Fermi surface generation, analysis and visualisation.

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

Defect structure-searching employing chemically-guided bond distortions

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

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，使用投影缀加平面波(PAW)的 方式描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。

A simple way to calculate Gibbs free energy from Vasp calculations