#########
SeeK-path
#########
Test status for default branch: |continuousintegration|
.. |continuousintegration| image:: https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg
:target: https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml
``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::
.. section-numbering::
===========
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
================
* 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 a 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:
.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/selector.png
:alt: SeeK-path web service selection window
:width: 50%
:align: center
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.
.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/mainwindow.png
:alt: SeeK-path web service main output
:width: 50%
:align: center
.. _HPKOT paper: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _JOURNAL LINK: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
.. _arXiv link: https://arxiv.org/abs/1602.06402
.. _spglib: http://atztogo.github.io/spglib/
.. _Materials Cloud: http://www.materialscloud.org/tools/seekpath/
.. _docker hub: https://hub.docker.com/r/giovannipizzi/seekpath/
.. _user guide on ReadTheDocs: http://seekpath.readthedocs.io
.. _spglib arXiv link: https://arxiv.org/abs/1808.01590
.. _tools-seekpath: http://www.github.com/materialscloud-org/tools-seekpath/
Raw data
{
"_id": null,
"home_page": "http://github.com/giovannipizzi/seekpath",
"name": "seekpath",
"maintainer": "",
"docs_url": null,
"requires_python": ">=3.5",
"maintainer_email": "",
"keywords": "path,band structure,Brillouin,crystallography,physics,primitive cell,conventional cell",
"author": "Giovanni Pizzi",
"author_email": "",
"download_url": "https://files.pythonhosted.org/packages/55/6c/0a0525f78062d126f29930042d26478824d56fb7dca754373368309a02d2/seekpath-2.1.0.tar.gz",
"platform": null,
"description": "#########\nSeeK-path\n#########\n\nTest status for default branch: |continuousintegration|\n\n.. |continuousintegration| image:: https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg\n :target: https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml\n\n``SeeK-path`` is a python module to obtain band paths in the\nBrillouin zone of crystal structures.\n\nThe definition of k-point labels follows crystallographic convention, as defined\nand discussed in the `HPKOT paper`_. Moreover, the Bravais lattice is detected\nproperly using the spacegroup symmetry. Also the suggested band path provided\nin the `HPKOT paper`_ is returned.\nSystems without time-reversal and inversion-symmetry are also properly\ntaken into account.\n\n.. contents::\n\n.. section-numbering::\n\n===========\nHow to cite\n===========\nIf you use this tool, please cite the following work:\n\n- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, *Band structure diagram\n paths based on crystallography*, Comp. Mat. Sci. 128, 140 (2017)\n (`JOURNAL LINK`_, `arXiv link`_).\n- You should also cite `spglib`_ that is an essential library used in the\n implementation: A. Togo, I. Tanaka,\n \"Spglib: a software library for crystal symmetry search\", arXiv:1808.01590 (2018) (`spglib arXiv link`_).\n\n=============================\nHow to install and how to use\n=============================\n\nPlease check the SeeK-path `user guide on ReadTheDocs`_.\n\n================\nAcknowledgements\n================\n\n* 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\n\n=======\nLicense\n=======\n\nThe code is open-source (licensed with a MIT license, see LICENSE.txt).\n\n===================\nOnline service/tool\n===================\n\nIn the `tools-seekpath`_ repository we also provide the code to deploy a online service for\nthe visualization of the band paths and primitive cells of the crystal\nstructures. A live version is hosted on the `Materials Cloud`_ web portal.\n\nThe following is a screenshot of the selection window:\n\n.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/selector.png\n :alt: SeeK-path web service selection window\n :width: 50%\n :align: center\n\nAnd 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.\n\n.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/mainwindow.png\n :alt: SeeK-path web service main output\n :width: 50%\n :align: center\n\n.. _HPKOT paper: http://dx.doi.org/10.1016/j.commatsci.2016.10.015\n.. _JOURNAL LINK: http://dx.doi.org/10.1016/j.commatsci.2016.10.015\n.. _arXiv link: https://arxiv.org/abs/1602.06402\n.. _spglib: http://atztogo.github.io/spglib/\n.. _Materials Cloud: http://www.materialscloud.org/tools/seekpath/\n.. _docker hub: https://hub.docker.com/r/giovannipizzi/seekpath/\n.. _user guide on ReadTheDocs: http://seekpath.readthedocs.io\n.. _spglib arXiv link: https://arxiv.org/abs/1808.01590\n.. _tools-seekpath: http://www.github.com/materialscloud-org/tools-seekpath/\n\n\n",
"bugtrack_url": null,
"license": "The MIT license",
"summary": "A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures",
"version": "2.1.0",
"project_urls": {
"Download": "https://github.com/giovannipizzi/seekpath/archive/v2.1.0.tar.gz",
"Homepage": "http://github.com/giovannipizzi/seekpath"
},
"split_keywords": [
"path",
"band structure",
"brillouin",
"crystallography",
"physics",
"primitive cell",
"conventional cell"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "302cfcb31e185a3a74d4098d9c44ac108ddcf1a4c88d7d3cea5a569dd812c62b",
"md5": "cb1e1abd0574278b3805b1a3fe68153a",
"sha256": "e825d0b17e3fcca4aa27e979888665e72209faa3215687db47dbf0e075551bb3"
},
"downloads": -1,
"filename": "seekpath-2.1.0-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "cb1e1abd0574278b3805b1a3fe68153a",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": ">=3.5",
"size": 77526,
"upload_time": "2023-05-19T17:44:27",
"upload_time_iso_8601": "2023-05-19T17:44:27.698415Z",
"url": "https://files.pythonhosted.org/packages/30/2c/fcb31e185a3a74d4098d9c44ac108ddcf1a4c88d7d3cea5a569dd812c62b/seekpath-2.1.0-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "556c0a0525f78062d126f29930042d26478824d56fb7dca754373368309a02d2",
"md5": "46e7c9f604e1ca1f1305dda21f2dab6d",
"sha256": "31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4"
},
"downloads": -1,
"filename": "seekpath-2.1.0.tar.gz",
"has_sig": false,
"md5_digest": "46e7c9f604e1ca1f1305dda21f2dab6d",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.5",
"size": 62257,
"upload_time": "2023-05-19T17:44:30",
"upload_time_iso_8601": "2023-05-19T17:44:30.300392Z",
"url": "https://files.pythonhosted.org/packages/55/6c/0a0525f78062d126f29930042d26478824d56fb7dca754373368309a02d2/seekpath-2.1.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-05-19 17:44:30",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "giovannipizzi",
"github_project": "seekpath",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [
{
"name": "numpy",
"specs": [
[
"==",
"1.22.0"
]
]
},
{
"name": "spglib",
"specs": [
[
"==",
"1.15.1"
]
]
}
],
"lcname": "seekpath"
}
JSON
