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seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

https://github.com/giovannipizzi/seekpath

Science Score: 59.0%

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

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    CITATION.cff file
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    Found .zenodo.json file
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    DOI references
    Found 9 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: arxiv.org
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    Committers with academic emails
    3 of 9 committers (33.3%) from academic institutions
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    Scientific vocabulary similarity
    Low similarity (13.1%) to scientific vocabulary

Keywords from Contributors

interactive serializer packaging network-simulation shellcodes hacking autograding observability genomics embedded
Last synced: 6 months ago · JSON representation

Repository

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

Basic Info
  • Host: GitHub
  • Owner: giovannipizzi
  • License: other
  • Language: Python
  • Default Branch: main
  • Size: 10.2 MB
Statistics
  • Stars: 140
  • Watchers: 10
  • Forks: 47
  • Open Issues: 2
  • Releases: 0
Created over 9 years ago · Last pushed 11 months ago
Metadata Files
Readme Changelog License

README.md

SeeK-path

Test status for default branch: Test status

SeeK-path is a python module to obtain band paths in the Brillouin zone of crystal structures.

The definition of k-point labels follows crystallographic convention, as defined and discussed in the HPKOT paper. Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the HPKOT paper is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.

Contents

  1. How to cite
  2. How to install and how to use
  3. Acknowledgements
  4. License
  5. Online service/tool

How to cite

If you use this tool, please cite the following work:

  • Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Comp. Mat. Sci. 128, 140 (2017) (JOURNAL LINK, arXiv link).
  • You should also cite spglib that is an essential library used in the implementation: A. Togo, I. Tanaka, "Spglib: a software library for crystal symmetry search", arXiv:1808.01590 (2018) (spglib arXiv link).

How to install and how to use

Please check the SeeK-path user guide on ReadTheDocs.

Acknowledgements

The SeeK-path package was mainly developed by Giovanni Pizzi and is now maintained by Timo Reents.

Further Acknowledgements:

  • Jae-Mo Lihm: k-point paths for the original unit cell (i.e., the one provided in input by the user) without standardization or symmetrization

License

The code is open-source (licensed with a MIT license, see LICENSE.txt).

Online service/tool

In the tools-seekpath repository we also provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live version is hosted on the Materials Cloud web portal.

The following is a screenshot of the selection window:

SeeK-path web service selection window

And the following is a screenshot of the main output window, showing the Brillouin zone, the primitive crystal structure, the coordinates of the k-points and the suggested band path.

SeeK-path web service main output

Owner

  • Name: Giovanni Pizzi
  • Login: giovannipizzi
  • Kind: user

GitHub Events

Total
  • Issues event: 5
  • Watch event: 22
  • Issue comment event: 6
  • Member event: 1
  • Push event: 4
  • Pull request review event: 4
  • Pull request event: 9
  • Fork event: 3
Last Year
  • Issues event: 5
  • Watch event: 22
  • Issue comment event: 6
  • Member event: 1
  • Push event: 4
  • Pull request review event: 4
  • Pull request event: 9
  • Fork event: 3

Committers

Last synced: 10 months ago

All Time
  • Total Commits: 325
  • Total Committers: 9
  • Avg Commits per committer: 36.111
  • Development Distribution Score (DDS): 0.117
Past Year
  • Commits: 6
  • Committers: 3
  • Avg Commits per committer: 2.0
  • Development Distribution Score (DDS): 0.333
Top Committers
Name Email Commits
Giovanni Pizzi g****i@e****h 287
Jae-Mo Lihm j****6@g****m 20
hungpham2017 p****4@u****u 5
Tiziano Müller t****r@c****h 4
Timo Reents t****1@g****m 4
dependabot[bot] 4****] 2
selectron 5****s 1
Atsushi Togo a****o@g****m 1
Simone Sturniolo w****5@s****k 1
Committer Domains (Top 20 + Academic)
scpc044.esc.rl.ac.uk: 1 chem.uzh.ch: 1 umn.edu: 1 epfl.ch: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 40
  • Total pull requests: 76
  • Average time to close issues: 8 months
  • Average time to close pull requests: about 1 month
  • Total issue authors: 16
  • Total pull request authors: 10
  • Average comments per issue: 1.88
  • Average comments per pull request: 0.2
  • Merged pull requests: 69
  • Bot issues: 0
  • Bot pull requests: 3
Past Year
  • Issues: 2
  • Pull requests: 10
  • Average time to close issues: about 19 hours
  • Average time to close pull requests: about 2 months
  • Issue authors: 2
  • Pull request authors: 2
  • Average comments per issue: 1.0
  • Average comments per pull request: 0.4
  • Merged pull requests: 5
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • giovannipizzi (17)
  • hongyi-zhao (5)
  • tkotani (4)
  • ltalirz (2)
  • syeomvols (1)
  • Emberx (1)
  • sliutheory (1)
  • risicle (1)
  • simonnier (1)
  • hungpham2017 (1)
  • yuuukuma (1)
  • AndresOrtegaGuerrero (1)
  • janosh (1)
  • DeqiTang (1)
  • briantoby (1)
Pull Request Authors
  • giovannipizzi (54)
  • t-reents (8)
  • dependabot[bot] (3)
  • dev-zero (2)
  • hungpham2017 (2)
  • atztogo (2)
  • susyexists (2)
  • stur86 (1)
  • jaemolihm (1)
  • ml-evs (1)
Top Labels
Issue Labels
enhancement (5) bug (2) wontfix (2)
Pull Request Labels
dependencies (3)

Packages

  • Total packages: 3
  • Total downloads:
    • pypi 269,336 last-month
  • Total docker downloads: 37,978
  • Total dependent packages: 41
    (may contain duplicates)
  • Total dependent repositories: 87
    (may contain duplicates)
  • Total versions: 40
  • Total maintainers: 2
pypi.org: seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

  • Versions: 29
  • Dependent Packages: 30
  • Dependent Repositories: 86
  • Downloads: 269,336 Last month
  • Docker Downloads: 37,978
Rankings
Dependent packages count: 0.5%
Docker downloads count: 1.2%
Dependent repos count: 1.6%
Downloads: 2.2%
Average: 3.1%
Forks count: 6.2%
Stargazers count: 7.1%
Maintainers (1)
gio.piz
Last synced: 6 months ago
conda-forge.org: seekpath
  • Versions: 10
  • Dependent Packages: 11
  • Dependent Repositories: 1
Rankings
Dependent packages count: 5.5%
Average: 22.9%
Dependent repos count: 24.4%
Forks count: 27.4%
Stargazers count: 34.4%
Last synced: 6 months ago
spack.io: py-seekpath

SeeK-path is a python module to obtain band paths in the Brillouin zone of crystal structures.

  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent repos count: 0.0%
Forks count: 16.6%
Stargazers count: 18.9%
Average: 23.2%
Dependent packages count: 57.3%
Maintainers (1)
meyersbs
Last synced: 6 months ago

Dependencies

docs/requirements_for_rtd.txt pypi
  • setuptools >41
optional-requirements.txt pypi
  • scipy ==1.4.1
requirements.txt pypi
  • numpy ==1.18.4
  • spglib ==1.15.1
setup.py pypi
  • numpy >=1.0