kavanase

ohmyzsh

🙃 A delightful community-driven (with 2,300+ contributors) framework for managing your zsh configuration. Includes 300+ optional plugins (rails, git, macOS, hub, docker, homebrew, node, php, python, etc), 140+ themes to spice up your morning, and an auto-update tool so that makes it easy to keep up with the latest updates from the community.

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

cheatsheets

Official Matplotlib cheat sheets

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.

aiida-core

The official repository for the AiiDA code

pytest-mpl

A pytest plugin to facilitate image comparison for Matplotlib figures

VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

pyprocar

A Python library for electronic structure pre/post-processing

mapidoc

Public repo for Materials API documentation

doped

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.

DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

irrep

aiida-vasp

A plugin to AiiDA for running simulations with VASP

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

pycdt

vaspup2.0

VASP Convergence Testing (for Energy & Dielectric Constants)

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

easyunfold

Band structure unfolding made easy!

ThermoParser

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

pymlff

A lightweight python package for reading and writing VASP ML_AB files

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

vesta_vectors

A Python 3 script to visualise atomic displacement using the Vesta file format

Syntax-highlighting-for-DFT-codes

TrapLimitedConversion

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

ferro_scripts

HIVE4-tools

Post-processing tool-set for ab-intio calculations using VASP.

doped-feedstock

A conda-smithy repository for doped.

atlc

Trap-limited conversion efficiency + absorption coefficient