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fleur

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

https://github.com/judftteam/fleur

Science Score: 44.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (15.6%) to scientific vocabulary

Keywords

ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave quantum-materials scientific-computing spintronics
Last synced: 6 months ago · JSON representation ·

Repository

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

Basic Info
  • Host: GitHub
  • Owner: JuDFTteam
  • License: mit
  • Language: Fortran
  • Default Branch: release
  • Homepage: https://www.flapw.de
  • Size: 72.9 MB
Statistics
  • Stars: 13
  • Watchers: 5
  • Forks: 2
  • Open Issues: 0
  • Releases: 7
Topics
ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave quantum-materials scientific-computing spintronics
Created almost 4 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog Contributing License Citation

README.md

Welcome to the source code of FLEUR ===================== [Report bug](https://iffgit.fz-juelich.de/fleur/fleur/issues/new?template=Bug.md) . [Request feature](https://iffgit.fz-juelich.de/fleur/fleur/issues/new?template=FeatureRequest.md&labels=feature) [Homepage and Documentation](https://www.flapw.de)

Table of contents

FLEUR git repository

The primary git-repository of FLEUR can be found on the iffgit-Server at FZ-Jülich.

You can clone the repository by using: git clone https://iffgit.fz-juelich.de/fleur/fleur.git

If you are a FLEUR developer you should use git clone gitlab@iffgit.fz-juelich.de:fleur/fleur.git to be able to push changes back to the server. If you are not a developer yet but want to contribute, please contact Gregor or Daniel.

Please note, that the default branch you will see after cloning the repository is the 'develop' branch. In general you might find the following branches on the server.

  • develop: this is the default branch with the most up-to-date version of FLEUR. Small changes and developments should be committed directly into this branch. When doing so you should try to keep the code operational. It should still compile and the test should run.
  • release: this branch collects the official releases. You cannot commit to this branch and bugfixes should be handled as described below.
  • stable: this branch contains snapshots of the development branch considered "stable".

In addition several other branches can/will be present corresponding to features currently under development. If you start your own larger development it can be advisable to create your own branch. In this case you should try to follow changes in 'develop' by frequently merging 'develop' into your branch and you should create a merge request with 'develop' as soon as you are finished or reached some usefull state in your development.

Bugs and Problems

You might experience bugs in FLEUR :-).

If you find a bug you should:

A) Report this bug by generating an Issue. Please describe in detail the relevant input and what happens. You should consider using the bug-template for your issue as this will help you providing us with the relevant information.

or/and

B) Provide a bugfix. If the bug is only present in the development branch/ is due to a new feature under development simply commit your fix to the development branch. If you are fixing a bug in a release-version, please: * check out the git release branch: git checkout --track origin/release * create a bugfix branch: git checkout -b bugfix_SOME_NAME_HERE * apply your changes, test them and commit them * push your bugfix branch to the server: git push -u origin bugfix_SOME_NAME_HERE * create a merge request on the gitlab to have you bugfix merged with the release branch * check out the develop branch: git checkout develop * merge your fix into the develop branch: git merge bugfix_SOME_NAME_HERE

Installation of FLEUR

To install and use FLEUR, please check the Documentation.

Contributing

FLEUR is an open source code under the MIT-license.

Your are very welcome to contribute to its development. If you need help or access to the git repository, please contact Gregor or Daniel.

Please also use the Wiki for sharing information relevant for developers.

Owner

  • Name: JuDFTteam
  • Login: JuDFTteam
  • Kind: organization

JuDFTteam is the GitHub home of the quantum materials simulation codes and toolkits developed by the division Quantum Theory of Materials at FZ Jülich.

Citation (CITATION.cff) 

cff-version: 1.2.0
title: FLEUR
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Daniel
    family-names: Wortmann
    email: d.wortmann@fz-juelich.de
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0002-2248-1904'
  - given-names: Gregor
    family-names: Michalicek
    email: g.michalicek@fz-juelich.de
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0003-4719-188X'

  - given-names: Nadjib
    family-names: Baadji
    orcid: 'https://orcid.org/0000-0002-0630-2398'
  - given-names: Wejdan
    family-names: Beida
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0009-0009-3909-8619'
  - given-names: Markus
    family-names: Betzinger
  - given-names: Gustav
    family-names: Bihlmayer
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0002-6615-1122'
  - given-names: Thomas
    family-names: Bornhake
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0009-0002-8467-7029'
  - given-names: Jens
    family-names: Bröder
    orcid: 'https://orcid.org/0000-0001-7939-226X'
  - given-names: Tobias
    family-names: Burnus
    orcid: 'https://orcid.org/0000-0002-3206-2797'
  - given-names: Jussi
    family-names: Enkovaara
    orcid: 'https://orcid.org/0000-0002-7596-2891'
  - given-names: Frank
    family-names: Freimuth
    orcid: 'https://orcid.org/0000-0001-6193-5991'
  - given-names: Christoph
    family-names: Friedrich
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0002-3315-7536'
  - given-names: Christian-Roman
    family-names: Gerhorst
    orcid: 'https://orcid.org/0000-0001-8984-4258'
  - given-names: Sabastian
    family-names: Granberg Cauchi
    orcid: 'https://orcid.org/0000-0003-0805-3564'
  - given-names: Uliana
    family-names: Grytsiuk
    orcid: 'https://orcid.org/0000-0003-3231-6192'
  - given-names: Andrea
    family-names: Hanke
    orcid: 'https://orcid.org/0000-0003-3439-3706'
  - given-names: Jan-Philipp
    family-names: Hanke
    orcid: 'https://orcid.org/0000-0002-2113-7829'
  - given-names: Friedrich
    family-names: Hanrath
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
  - given-names: Marcus
    family-names: Heide
  - given-names: Stefan
    family-names: Heinze
    affiliation: >-
      Institute of Theoretical Physics and Astrophysics,
      University of Kiel, D-24098 Kiel, Germany
    orcid: 'https://orcid.org/0000-0001-5852-0082'
  - given-names: Robin
    family-names: Hilgers
    orcid: 'https://orcid.org/0000-0002-3443-5032'
  - given-names: Henning
    family-names: Janssen
    orcid: 'https://orcid.org/0000-0003-3558-9487'
  - given-names: Daniel Aaaron
    family-names: Klüppelberg
  - given-names: Roman
    family-names: Kovacik
    orcid: 'https://orcid.org/0000-0002-2780-547X'
  - given-names: Philipp
    family-names: Kurz
  - given-names: Marjana
    family-names: Lezaic
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0002-7318-9444'
  - given-names: Georg K. H.
    family-names: Madsen
    orcid: 'https://orcid.org/0000-0001-9844-9145'
  - given-names: Yuriy
    family-names: Mokrousov
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0003-1072-2421'
  - given-names: Alexander
    family-names: Neukirchen
    orcid: 'https://orcid.org/0000-0002-0971-8735'
  - given-names: Matthias
    family-names: Redies
    orcid: 'https://orcid.org/0000-0002-6780-6821'
  - given-names: Stefan
    family-names: Rost
    orcid: 'https://orcid.org/0000-0002-3887-4040'
  - given-names: Martin
    family-names: Schlipf
    orcid: 'https://orcid.org/0000-0003-3198-0497'
  - given-names: Arno
    family-names: Schindlmayr
    orcid: 'https://orcid.org/0000-0002-4855-071X'
  - given-names: Miriam
    family-names: Winkelmann
    orcid: 'https://orcid.org/0000-0002-1072-7516'
  - given-names: Stefan
    family-names: Blügel
    email: s.bluegel@fz-juelich.de
    affiliation: >-
      Peter Grünberg Institut,
      Forschungszentrum Jülich, 52425 Jülich, Germany
    orcid: 'https://orcid.org/0000-0001-9987-4733'
identifiers:
  - type: doi
    value: 10.5281/zenodo.7576163
    description: DOI of the software publication on zenodo, should always point the the most recent release
repository-code: 'https://iffgit.fz-juelich.de/fleur/fleur'
url: 'https://www.flapw.de'
abstract: >-
  FLEUR is an all-electron DFT code based on the
  full-potential linearized augmented plane-wave
  method (FLAPW). It is mainly developed at the
  Forschungsentrum Jülich, Germany and available for
  the materials research community.
keywords:
  - DFT
  - All-electron
  - FLAPW
  - Density functional theory
  - FLEUR
license: MIT

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Dependencies

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packaging/docker/CI/NVHPC/Dockerfile docker
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packaging/docker/CI/ford/Dockerfile docker
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packaging/docker/CI/gfortran/Dockerfile docker
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packaging/docker/CI/gfortran-12/Dockerfile docker
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packaging/docker/CI/oneAPI/Dockerfile docker
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testing/requirements.txt pypi
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