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aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

aiida-mstruc

Data structure for aiida representing a magnetic crystal structure

aiida-phonopy

Phonon for AiiDA

aiida-spex

Package containing the AiiDA-SPEX plugin(s) and some workflows for the SPEX program (https://spex.readthedocs.io). This is a JuDFT effort see (www.judft.de)

aiida-spirit

AiiDA plugin for the spirit code

aiida-testing

A pytest plugin to simplify testing of AiiDA plugins.

aiida-tutorials

AiiDA tutorials web site

aiida_core

The official repository for the AiiDA code

aiida_demos

A repository of examples, tutorials and demos to demonstrate AiiDA functionality

aiidalab-home

AiiDA Lab Home App

ansible-role-fleur

An Ansible role that installs Fleur

ase

Atomic Simulation Environment - mirrored from https://gitlab.com/ase/ase

ase-fleur

Package adding IO/calculator functionalities for the FLEUR code to the ase package.

awesome-materials-informatics

Curated list of known efforts in materials informatics

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

bokeh

Interactive Web Plotting for Python

corelevel-spectra-app

flapw-parameter-finder

UNDER DEVELOPMENT: App to browse FLAPW parameters and suggest FLAPW parameters for a given system

fleur

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

gr

GR framework: a graphics library for visualisation applications

judft_tutorials

This repository contains different tutorials for various juDFT codes

juhemd-dataprocessing-ml

jukkr

Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)

masci-tools

Post-processing toolkit for electronic structure calculations

matminer

data mining for Materials Science

mc-pgi-app

Jupyter-notebook app, materials cloud / aiidalab inspired for the PGI-1. Alpha version!

npy-for-fortran

A FORTRAN module to write Numpy's *.npy and *.npz files