zhubonan

res2desc

Computing descriptors for AIRSS style SHELX files.

castep-linear-response-u

Example for calculating U value in DFT+U using CASTEP with the ab inito linear response method

tm4

Transition matrix optical simulations using Berreman and Yeh's methodology

aiida-crystal17

A plugin for AiiDA, to run the CRYSTAL17 code

aiida-plugin-cutter

Cookie cutter recipe for AiiDA plugins.

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida_core_base-docker

A collection of docker images for AiiDA or related services

aiida_docker_compose

Some examples of docker-compose configurations to start automatically AiiDA and all related services.

airss-docs.github.io

ASAP

ASAP is a package that quickly checks if there's enough signal in a dataset of crystal or molecular structures that is worthy of furthur analysis.

conda

OS-agnostic, system-level binary package manager and ecosystem

FortranFiles.jl

Julia support for reading/writing Fortran unformatted files

hgignore-to-gitignore

A perl script to convert .hgignore files to .gitignore format - well, it has a go.. it's not perfect!

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

optados

Official Repository of the Optados code

phono3py

A simulation package of phonon-phonon interaction related properties

real-space-electrostatic-sum

SMACT

Python package to aid materials design

Temporal.jl

Time series implementation for the Julia language focused on efficiency and flexibility

Transformer

A Python library for transforming structures by performing atomic substitutions.

TreeView.jl

Draw Julia syntax trees as a graph