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aiida-kkr

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

https://github.com/judftteam/aiida-kkr

Science Score: 59.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 7 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: arxiv.org, zenodo.org
  • ✓
    Committers with academic emails
    7 of 19 committers (36.8%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (8.0%) to scientific vocabulary

Keywords

ab-initio aiida all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory electronic-structure forschungszentrum-juelich full-potential greens-functions high-throughput judft kkr magnetism multiple-scattering superconductivity workflow
Last synced: 6 months ago · JSON representation

Repository

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

Basic Info
Statistics
  • Stars: 14
  • Watchers: 4
  • Forks: 10
  • Open Issues: 37
  • Releases: 15
Topics
ab-initio aiida all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory electronic-structure forschungszentrum-juelich full-potential greens-functions high-throughput judft kkr magnetism multiple-scattering superconductivity workflow
Created over 8 years ago · Last pushed 6 months ago
Metadata Files
Readme Contributing License Citation Zenodo

README.md

aiida-core Documentation Status Build status codecov MIT license GitHub version PyPI version DOI

aiida-kkr

AiiDA plugin for the Jlich KKR codes plus workflows and utility.

Features

  • KKR calculations for bulk and interfaces
  • treatment of alloys using VCA or CPA
  • self-consistency, DOS and bandstructure calculations
  • extraction of magnetic exchange coupling parameters (J_ij, D_ij)
  • impurity embedding solving the Dyson equation

How to cite

If you use this plugin please cite:

Rmann, P., Bertoldo, F. & Blgel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5

The ArXiv preprint can be found here:

Philipp Rmann, Fabian Bertoldo and Stefan Blgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, arXiv:2003.08315 cond-mat.mtrl-sci

Installation

```shell $ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org) $ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida

setupt aiida if this was not done already:

$ verdi quicksetup # better to set up a new profile $ verdi calculation plugins # should now show kkr.* entrypoints ```

To install the developer version download the repository and install the downloaded version (see setup.json for a list of optional packages that are installed with the extras given in [])

shell $ git clone https://github.com/JuDFTteam/aiida-kkr.git $ pip install -e aiida-kkr[testing,devtools,docs] $ reentry scan -r aiida

Remarks about dependencies and extras

  • The aiida-kkr plugin uses the ase and pymatgen packages for structure conversions.
  • For aiida-core>=1.5,<1.6 make sure to use the requirements specified in requirements_aiida-core_1.5.txt (use pip install -r requirements_aiida-core_1.5.txt aiida-kkr for the installation to overwrite the aiida-core dependency).
  • Other extras that can be optionally installed with aiida-kkr are
    • pre-commit which installes the pre-commit hooks that allow style (yapf) and static code checking (pylint)
    • testing which installs pytest and all extension used in the tests
    • docs which installs Sphinx to build the documentation
    • devtools which installs tools that might be helpful during development

Usage and Documentation

  • see http://aiida-kkr.readthedocs.io for user's and developer's guides and API reference
  • check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin

Contributing

Thank you for your interest in contributing to aiida-kkr. Check out our contributing guide for some information.

Releasing new versions

To create a new release follow these steps: - finish your development and merge it into the develop branch - update documentation - update / fix tests - bump version numbers (in files aiida_kkr/__init__.py, pyproject.toml, .bumpversion.cfg) - merge changes from develop back into master and create a tag for the new version number (this triggers publication to pypi)

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.

GitHub Events

Total
  • Create event: 17
  • Release event: 5
  • Issues event: 10
  • Delete event: 16
  • Issue comment event: 23
  • Push event: 68
  • Pull request event: 27
Last Year
  • Create event: 17
  • Release event: 5
  • Issues event: 10
  • Delete event: 16
  • Issue comment event: 23
  • Push event: 68
  • Pull request event: 27

Committers

Last synced: almost 3 years ago

All Time
  • Total Commits: 842
  • Total Committers: 19
  • Avg Commits per committer: 44.316
  • Development Distribution Score (DDS): 0.246
Top Committers
Name Email Commits
Philipp Rüssmann p****n@f****e 635
fBert31 f****o@f****e 82
RubelMozumder r****r@o****m 40
broeder j****r@f****e 36
Markus Struckmann m****n@f****e 13
Markus Struckmann m****n@r****e 7
Jonathan Chico j****o@s****m 5
Fabian Bertoldo b****t@i****e 5
johannes wasmer j****r@g****m 4
RubelMozumder 3****r@u****m 3
Dmytrii Sachenko s****o@i****e 2
markusstruckmann 9****n@u****m 2
pre-commit-ci[bot] 6****]@u****m 2
Fabian Bertoldo f****o@f****e 1
dependabot-preview[bot] 2****]@u****m 1
dependabot[bot] 4****]@u****m 1
Jens Broeder b****j@u****m 1
Henning Janssen h****n@g****t 1
mozumder r****r@f****e 1
Committer Domains (Top 20 + Academic)
fz-juelich.de: 6 gmx.net: 1 iff060.iff.kfa-juelich.de: 1 iff551.iff.kfa-juelich.de: 1 sandvik.com: 1 rwth-aachen.de: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 53
  • Total pull requests: 77
  • Average time to close issues: about 1 year
  • Average time to close pull requests: about 2 months
  • Total issue authors: 12
  • Total pull request authors: 12
  • Average comments per issue: 1.3
  • Average comments per pull request: 0.71
  • Merged pull requests: 51
  • Bot issues: 2
  • Bot pull requests: 31
Past Year
  • Issues: 2
  • Pull requests: 1
  • Average time to close issues: 11 days
  • Average time to close pull requests: N/A
  • Issue authors: 2
  • Pull request authors: 1
  • Average comments per issue: 0.0
  • Average comments per pull request: 0.0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 1
View more stats
Top Authors
Issue Authors
  • PhilippRue (18)
  • JPchico (15)
  • Sayan611 (5)
  • Irratzo (3)
  • Raff-physics (3)
  • NihilisticDream99 (3)
  • broeder-j (2)
  • dependabot-preview[bot] (2)
  • dantogni (1)
  • janssenhenning (1)
  • RubelMozumder (1)
  • ltalirz (1)
Pull Request Authors
  • PhilippRue (31)
  • dependabot[bot] (31)
  • RubelMozumder (14)
  • pre-commit-ci[bot] (8)
  • MRHemmati (2)
  • JPchico (2)
  • dependabot-preview[bot] (2)
  • dantogni (1)
  • NihilisticDream99 (1)
  • Irratzo (1)
  • markusstruckmann (1)
  • broeder-j (1)
Top Labels
Issue Labels
bug (7) enhancement (6) critical (2) good first issue (1) help wanted (1)
Pull Request Labels
dependencies (33) enhancement (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 493 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 36
  • Total maintainers: 1
pypi.org: aiida-kkr

AiiDA plugin for the JuKKR codes

  • Versions: 36
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 493 Last month
Rankings
Dependent packages count: 10.1%
Downloads: 10.3%
Forks count: 10.9%
Average: 13.6%
Stargazers count: 15.3%
Dependent repos count: 21.6%
Maintainers (1)
PhilippRue
Last synced: 6 months ago

Dependencies

.github/workflows/cd.yml actions
  • actions/cache v1 composite
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • pypa/gh-action-pypi-publish v1.1.0 composite
  • postgres 10 docker
  • rabbitmq latest docker
  • xenonmiddleware/slurm 17 docker
.github/workflows/ci.yml actions
  • actions/cache v1 composite
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • actions/upload-artifact v3 composite
  • codecov/codecov-action v1 composite
  • postgres 10 docker
  • rabbitmq latest docker
  • xenonmiddleware/slurm 17 docker
pyproject.toml pypi
  • aiida-core ^1.0.0b6
  • ase *
  • bumpversion *
  • masci-tools >=0.4.8.dev5,<1.0.0
  • pgtest *
  • pymatgen *
  • pytest-cov ^2.5.0
  • pytest-mpl *
  • pytest-timeout *
  • python ^2.7
  • seekpath *
  • sphinx *
  • sphinx_rtd_theme *