JuDFTteam

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38 repositories

best-of-atomistic-machine-learning
Public
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure
Creative Commons Attribution Share Alike 4.0 International
•37•388•28•0•Updated Nov 10, 2024Nov 10, 2024
FLEUR
Public
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
dft hpc density-functional-theory scientific-computing computational-physics magnetism materials-science ab-initio electronic-structure plane-wave
Fortran
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MIT License
•3•12•0•0•Updated Nov 8, 2024Nov 8, 2024
aiida-fleur
Public
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory magnetism aiida ab-initio high-throughput electronic-structure plane-wave kohn-sham
Python
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Other
•7•14•35•4•Updated Nov 8, 2024Nov 8, 2024
masci-tools
Public
Post-processing toolkit for electronic structure calculations
visualization utility parsing toolkit band-structure density-functional-theory density-of-states materials-informatics high-throughput electronic-structure
Python
•
MIT License
•10•17•13•6•Updated Nov 8, 2024Nov 8, 2024
pymatgen-io-fleur
Public
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
fleur pymatgen
Python
•
MIT License
•0•3•0•1•Updated Nov 4, 2024Nov 4, 2024
ase-fleur
Public
Package adding IO/calculator functionalities for the FLEUR code to the ase package.
Python
•
MIT License
•0•1•0•1•Updated Nov 4, 2024Nov 4, 2024
aiida-kkr
Public
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory defects magnetism aiida ab-initio high-throughput greens-functions electronic-structure
Python
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MIT License
•10•14•35•7•Updated Oct 21, 2024Oct 21, 2024
aiida-jutools
Public
Tools for simplifying daily work with the AiiDA workflow engine
workflow data-science utility dft toolkit pandas provenance density-functional-theory aiida materials-science
Python
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MIT License
•6•6•6•3•Updated Jul 17, 2024Jul 17, 2024
judft_tutorials
Public
This repository contains different tutorials for various juDFT codes
dft tutorials aiida fleur aiida-fleur
Jupyter Notebook
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MIT License
•4•1•0•0•Updated Jul 5, 2024Jul 5, 2024
JuKKR
Public
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
hpc density-functional-theory defects magnetism ab-initio greens-functions electronic-structure superconductivity cpa all-electron
Fortran
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Other
•3•6•0•0•Updated May 3, 2024May 3, 2024
JuHemd-DataProcessing-ML
Public
Python
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MIT License
•0•1•0•0•Updated Oct 12, 2023Oct 12, 2023
aiida-spirit
Public
AiiDA plugin for the spirit code
workflow hpc heisenberg-model magnetism aiida materials-science spin-dynamics forschungszentrum-juelich spintronics condensed-matter-physics
JavaScript
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MIT License
•2•4•3•0•Updated Jun 23, 2023Jun 23, 2023
aiida-testing
Public
A pytest plugin to simplify testing of AiiDA plugins.
Python
•
MIT License
•6•0•0•0•Updated Jan 30, 2023Jan 30, 2023
aiida-spex
Public
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)
Python
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MIT License
•2•1•0•0•Updated Jul 28, 2022Jul 28, 2022
aiida-common-workflows
Public
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Python
•31•0•0•0•Updated Apr 7, 2022Apr 7, 2022
unique_eigenvectors
Public
A set of eigenvectors is transformed into a unique representation.
Fortran
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MIT License
•1•0•0•0•Updated Jul 4, 2021Jul 4, 2021
NPY-for-Fortran
Public
A FORTRAN module to write Numpy's *.npy and *.npz files
Fortran
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MIT License
•9•0•0•0•Updated Jun 15, 2021Jun 15, 2021
optimade-python-tools
Public
Tools for implementing and consuming OPTIMADE APIs in Python
Python
•
MIT License
•42•0•0•0•Updated Jan 17, 2021Jan 17, 2021
phonopy
Public
Phonon code
Python
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BSD 3-Clause "New" or "Revised" License
•218•0•0•0•Updated Dec 9, 2020Dec 9, 2020
aiida-tutorials
Public
AiiDA tutorials web site
Shell
•37•0•0•0•Updated Dec 4, 2020Dec 4, 2020
aiida-phonopy
Public
Phonon for AiiDA
Python
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MIT License
•17•0•0•0•Updated Oct 12, 2020Oct 12, 2020
flapw-parameter-finder
Public
UNDER DEVELOPMENT: App to browse FLAPW parameters and suggest FLAPW parameters for a given system
Python
•0•0•0•0•Updated Apr 2, 2020Apr 2, 2020
corelevel-spectra-app
Public
Python
•0•0•0•0•Updated Jan 30, 2020Jan 30, 2020
mc-pgi-app
Public
Jupyter-notebook app, materials cloud / aiidalab inspired for the PGI-1. Alpha version!
jupyter-notebook
Jupyter Notebook
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MIT License
•1•1•0•0•Updated Jan 23, 2020Jan 23, 2020
ansible-role-fleur
Public
An Ansible role that installs Fleur
Other
•1•0•0•0•Updated Dec 12, 2019Dec 12, 2019
aiida_demos
Public
A repository of examples, tutorials and demos to demonstrate AiiDA functionality
Jupyter Notebook
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MIT License
•8•0•0•0•Updated May 10, 2019May 10, 2019
aiida_core
Public
The official repository for the AiiDA code
Python
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Other
•188•0•0•0•Updated Dec 6, 2018Dec 6, 2018
bokeh
Public
Interactive Web Plotting for Python
Python
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BSD 3-Clause "New" or "Revised" License
•4.2k•0•0•0•Updated Dec 6, 2018Dec 6, 2018
aiida-mstruc
Public
Data structure for aiida representing a magnetic crystal structure
Python
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MIT License
•0•0•0•0•Updated Nov 9, 2018Nov 9, 2018
spirit
Public
Atomistic Spin Simulation Framework
C++
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MIT License
•52•0•0•0•Updated Nov 9, 2018Nov 9, 2018