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AutoBZ.jl

AutoBZ.jl: Automatic, adaptive Brillouin zone integration using Wannier interpolation - Published in JOSS (2024)

https://github.com/lxvm/autobz.jl

Science Score: 100.0%

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
    Found 9 DOI reference(s) in README and JOSS metadata
  • ✓
    Academic publication links
    Links to: arxiv.org, joss.theoj.org, zenodo.org
  • ✓
    Committers with academic emails
    2 of 3 committers (66.7%) from academic institutions
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 6 months ago · JSON representation ·

Repository

Automatic and adaptive BZ integration for electronic properties

Basic Info
Statistics
  • Stars: 7
  • Watchers: 2
  • Forks: 1
  • Open Issues: 10
  • Releases: 2
Created over 3 years ago · Last pushed 6 months ago
Metadata Files
Readme Contributing License Citation

README.md

AutoBZ

DOI DOI

| Documentation | Build Status | Coverage | | :-: | :-: | :-: | | | | | | | | |

AutoBZ is an applications library for Brillouin zone integration, including integrators for density of states, electron density, and optical conductivity. The methods it uses are high-order accurate, adaptive and well-suited to Wannier interpolation. Thus, they can reliably resolve sub-meV scale spectral features with reasonable compute times. For further information and tutorials, please see the documentation.

Research and citation

If you use AutoBZ.jl in your software or published research works, please cite our JOSS paper in addition to one or both of the following. Citations help to encourage the development and maintenance of open-source scientific software. - Our JOSS paper for this repository: AutoBZ.jl: Automatic, adaptive Brillouin zone integration of response functions using Wannier interpolation. - Our preprint on optical conductivity integration: High-order and adaptive optical conductivity calculations using Wannier interpolation. Lorenzo Van Muñoz, Jason Kaye, Alex Barnett and Sophie Beck.

Our calculations are reproducible using the code in the following repository: https://github.com/lxvm/AutoBZOC.jl - Our paper on BZ integration: Automatic, high-order, and adaptive algorithms for Brillouin zone integration. Jason Kaye, Sophie Beck, Alex Barnett, Lorenzo Van Muñoz, Olivier Parcollet. SciPost Phys. 15, 062 (2023).

Author and Copyright

AutoBZ.jl was written by Lorenzo Van Muñoz, and is free/open-source software under the MIT license.

Related packages

Owner

  • Name: Lorenzo Van Munoz
  • Login: lxvm
  • Kind: user

JOSS Publication

AutoBZ.jl: Automatic, adaptive Brillouin zone integration using Wannier interpolation
Published
October 20, 2024
DOI
Volume 9, Issue 102, Page 7080
Authors
Lorenzo Van Munoz ORCID
Department of Physics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States of America
Sophie Beck ORCID
Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, United States of America
Jason Kaye ORCID
Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, United States of America, Center for Computational Mathematics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, United States of America
Editor
Rachel Kurchin ORCID
Tags
electronic structure theory solid-state computational materials science Brillouin-zone integration Optical conductivity
View PDF Review Thread Software Archive

Citation (CITATION.cff) 

cff-version: "1.2.0"
authors:
- family-names: Munoz
  given-names: Lorenzo
  name-particle: Van
  orcid: "https://orcid.org/0000-0003-0807-5034"
- family-names: Beck
  given-names: Sophie
  orcid: "https://orcid.org/0000-0002-9336-6065"
- family-names: Kaye
  given-names: Jason
  orcid: "https://orcid.org/0000-0001-8045-6179"
doi: 10.5281/zenodo.13915617
message: If you use this software, please cite our article in the
  Journal of Open Source Software.
preferred-citation:
  authors:
  - family-names: Munoz
    given-names: Lorenzo
    name-particle: Van
    orcid: "https://orcid.org/0000-0003-0807-5034"
  - family-names: Beck
    given-names: Sophie
    orcid: "https://orcid.org/0000-0002-9336-6065"
  - family-names: Kaye
    given-names: Jason
    orcid: "https://orcid.org/0000-0001-8045-6179"
  date-published: 2024-10-20
  doi: 10.21105/joss.07080
  issn: 2475-9066
  issue: 102
  journal: Journal of Open Source Software
  publisher:
    name: Open Journals
  start: 7080
  title: "AutoBZ.jl: Automatic, adaptive Brillouin zone integration
    using Wannier interpolation"
  type: article
  url: "https://joss.theoj.org/papers/10.21105/joss.07080"
  volume: 9
title: "AutoBZ.jl: Automatic, adaptive Brillouin zone integration using
  Wannier interpolation"

GitHub Events

Total
  • Watch event: 3
  • Issue comment event: 4
  • Push event: 14
  • Pull request event: 1
  • Create event: 1
Last Year
  • Watch event: 3
  • Issue comment event: 4
  • Push event: 14
  • Pull request event: 1
  • Create event: 1

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 499
  • Total Committers: 3
  • Avg Commits per committer: 166.333
  • Development Distribution Score (DDS): 0.004
Past Year
  • Commits: 25
  • Committers: 1
  • Avg Commits per committer: 25.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
lxvm l****o@v****m 497
jasonkaye j****e@f****g 1
Sophie Beck s****k@f****g 1
Committer Domains (Top 20 + Academic)
flatironinstitute.org: 2 vanmunoz.com: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 8
  • Total pull requests: 42
  • Average time to close issues: about 2 months
  • Average time to close pull requests: 3 months
  • Total issue authors: 3
  • Total pull request authors: 3
  • Average comments per issue: 0.88
  • Average comments per pull request: 0.29
  • Merged pull requests: 17
  • Bot issues: 0
  • Bot pull requests: 24
Past Year
  • Issues: 4
  • Pull requests: 7
  • Average time to close issues: about 20 hours
  • Average time to close pull requests: 9 days
  • Issue authors: 2
  • Pull request authors: 2
  • Average comments per issue: 0.5
  • Average comments per pull request: 0.71
  • Merged pull requests: 4
  • Bot issues: 0
  • Bot pull requests: 2
View more stats
Top Authors
Issue Authors
  • lxvm (5)
  • Luthaf (3)
  • jasonkaye (1)
Pull Request Authors
  • github-actions[bot] (25)
  • lxvm (17)
  • jasonkaye (1)
Top Labels
Issue Labels
enhancement (1)
Pull Request Labels

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