JuDFTteam
JuDFTteam is the GitHub home of the quantum materials simulation codes and toolkits developed by the division Quantum Theory of Materials at FZ Jülich.
Pinned Repositories
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-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
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
JuKKR
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
masci-tools
Post-processing toolkit for electronic structure calculations
pymatgen-io-fleur
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
JuDFTteam's Repositories
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
JuDFTteam/masci-tools
Post-processing toolkit for electronic structure calculations
JuDFTteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
JuDFTteam/aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
JuDFTteam/FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
JuDFTteam/aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
JuDFTteam/JuKKR
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
JuDFTteam/aiida-spirit
AiiDA plugin for the spirit code
JuDFTteam/pymatgen-io-fleur
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
JuDFTteam/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)
JuDFTteam/ase-fleur
Package adding IO/calculator functionalities for the FLEUR code to the ase package.
JuDFTteam/judft_tutorials
This repository contains different tutorials for various juDFT codes
JuDFTteam/JuHemd-DataProcessing-ML
JuDFTteam/mc-pgi-app
Jupyter-notebook app, materials cloud / aiidalab inspired for the PGI-1. Alpha version!
JuDFTteam/corelevel-spectra-app
JuDFTteam/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
JuDFTteam/aiida-mstruc
Data structure for aiida representing a magnetic crystal structure
JuDFTteam/aiida-phonopy
Phonon for AiiDA
JuDFTteam/aiida-testing
A pytest plugin to simplify testing of AiiDA plugins.
JuDFTteam/aiida-tutorials
AiiDA tutorials web site
JuDFTteam/aiida_core
The official repository for the AiiDA code
JuDFTteam/aiida_demos
A repository of examples, tutorials and demos to demonstrate AiiDA functionality
JuDFTteam/ansible-role-fleur
An Ansible role that installs Fleur
JuDFTteam/bokeh
Interactive Web Plotting for Python
JuDFTteam/flapw-parameter-finder
UNDER DEVELOPMENT: App to browse FLAPW parameters and suggest FLAPW parameters for a given system
JuDFTteam/NPY-for-Fortran
A FORTRAN module to write Numpy's *.npy and *.npz files
JuDFTteam/optimade-python-tools
Tools for implementing and consuming OPTIMADE APIs in Python
JuDFTteam/phonopy
Phonon code
JuDFTteam/spirit
Atomistic Spin Simulation Framework
JuDFTteam/unique_eigenvectors
A set of eigenvectors is transformed into a unique representation.