JuDFTteam

best-of-atomistic-machine-learning

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

masci-tools

Post-processing toolkit for electronic structure calculations

aiida-fleur

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

aiida-kkr

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

FLEUR

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

aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

JuKKR

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

aiida-spirit

AiiDA plugin for the spirit code

pymatgen-io-fleur

Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

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)

ase-fleur

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

judft_tutorials

This repository contains different tutorials for various juDFT codes

JuHemd-DataProcessing-ML

mc-pgi-app

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

corelevel-spectra-app

aiida-common-workflows

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

aiida-mstruc

Data structure for aiida representing a magnetic crystal structure

aiida-phonopy

Phonon for AiiDA

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

ansible-role-fleur

An Ansible role that installs Fleur

bokeh

Interactive Web Plotting for Python

flapw-parameter-finder

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

NPY-for-Fortran

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

optimade-python-tools

Tools for implementing and consuming OPTIMADE APIs in Python

phonopy

Phonon code

spirit

Atomistic Spin Simulation Framework

unique_eigenvectors

A set of eigenvectors is transformed into a unique representation.