Metadata-Version: 2.1
Name: seekpath
Version: 2.0.1
Summary: A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
Home-page: http://github.com/giovannipizzi/seekpath
Author: Giovanni Pizzi
License: The MIT license
Download-URL: https://github.com/giovannipizzi/seekpath/archive/v2.0.1.tar.gz
Description: #########
        SeeK-path
        #########
        
        Test status: branch `master`: |travismaster|; branch `develop`: |travisdevelop|
        
        .. |travismaster| image:: https://travis-ci.org/giovannipizzi/seekpath.svg?branch=master
            :target: https://travis-ci.org/giovannipizzi/seekpath
        
        .. |travisdevelop| image:: https://travis-ci.org/giovannipizzi/seekpath.svg?branch=develop
            :target: https://travis-ci.org/giovannipizzi/seekpath
        
        ``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`_.
        
        =======
        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/
Keywords: path,band structure,Brillouin,crystallography,physics,primitive cell,conventional cell
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.5
Provides-Extra: bz
Provides-Extra: dev
