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README.md

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# SeeK-path
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Test status for default branch: [![Test status](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml)
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Test status for default branch: [![Test status](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml)
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`SeeK-path` is a python module to obtain band paths in the Brillouin zone of crystal structures.
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The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.
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The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.
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## Contents
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If you use this tool, please cite the following work:
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- 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](http://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
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- You should also cite [spglib](http://atztogo.github.io/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](https://arxiv.org/abs/1808.01590)).
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- 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](https://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
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- You should also cite [spglib](https://atztogo.github.io/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](https://arxiv.org/abs/1808.01590)).
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## How to install and how to use
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Please check the SeeK-path [user guide on ReadTheDocs](http://seekpath.readthedocs.io).
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Please check the SeeK-path [user guide on ReadTheDocs](https://seekpath.readthedocs.io).
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## Acknowledgements
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The `SeeK-path` package was mainly developed by [Giovanni Pizzi](https://github.com/giovannipizzi) and is now maintained by [Timo Reents](https://github.com/t-reents).
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## Online service/tool
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In the [tools-seekpath](http://www.github.com/materialscloud-org/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](http://www.materialscloud.org/tools/seekpath/) web portal.
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In the [tools-seekpath](https://www.github.com/materialscloud-org/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](https://www.materialscloud.org/tools/seekpath/) web portal.
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The following is a screenshot of the selection window:
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docs/Makefile

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# User-friendly check for sphinx-build
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ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1)
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$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/)
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$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from https://sphinx-doc.org/)
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endif
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# Internal variables.

docs/source/conf.py

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# If true, an OpenSearch description file will be output, and all pages will
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# contain a <link> tag referring to it. The value of this option must be the
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# base URL from which the finished HTML is served.
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html_use_opensearch = 'http://seekpath.readthedocs.io'
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html_use_opensearch = 'https://seekpath.readthedocs.io'
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# This is the file name suffix for HTML files (e.g. ".xhtml").
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# html_file_suffix = None

docs/source/index.rst

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`SeeK-path`
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###########
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.. _GitHub: http://github.com/giovannipizzi/seekpath
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.. _GitHub: https://github.com/materialscloud-org/seekpath
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.. toctree::

docs/source/maindoc.rst

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If you use AiiDA, you might be interested to use the wrappers that are provided in AiiDA.
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The documentation of the methods can be found at
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http://aiida-core.readthedocs.io/en/latest/datatypes/kpoints.html
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https://aiida-core.readthedocs.io/en/latest/datatypes/kpoints.html
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.. _HPKOT paper: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
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.. _JOURNAL LINK: http://dx.doi.org/10.1016/j.commatsci.2016.10.015
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.. _HPKOT paper: https://dx.doi.org/10.1016/j.commatsci.2016.10.015
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.. _JOURNAL LINK: https://dx.doi.org/10.1016/j.commatsci.2016.10.015
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.. _arXiv link: https://arxiv.org/abs/1602.06402
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.. _spglib: http://atztogo.github.io/spglib/
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.. _Materials Cloud: http://www.materialscloud.org/tools/seekpath/
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.. _spglib: https://atztogo.github.io/spglib/
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.. _Materials Cloud: https://www.materialscloud.org/tools/seekpath/
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.. _docker hub: https://hub.docker.com/r/giovannipizzi/seekpath/
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.. _AiiDA: http://www.aiida.net
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.. _AiiDA: https://www.aiida.net
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.. _spglib arXiv link: https://arxiv.org/abs/1808.01590

pyproject.toml

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license = {text = "The MIT license"}
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[project.urls]
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Homepage = "http://github.com/giovannipizzi/seekpath"
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Downloads = "https://github.com/giovannipizzi/seekpath/archive/v2.2.0.tar.gz"
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Homepage = "https://github.com/materialscloud-org/seekpath"
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Downloads = "https://github.com/materialscloud-org/seekpath/archive/v2.2.0.tar.gz"
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[project.optional-dependencies]
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bz = [

seekpath/hpkot/__init__.py

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.. note:: the list of point coordinates and example POSCAR files in
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the band_path_data subfolder have been provided by Yoyo Hinuma,
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Kyoto University, Japan. The POSCARs have been retrieved from
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the Materials Project (http://materialsproject.org).
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the Materials Project (https://materialsproject.org).
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"""
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