Metadata-Version: 2.1
Name: seekpath
Version: 1.9.4
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/v1.9.4.tar.gz
Keywords: path,band structure,Brillouin,crystallography,physics,primitive cell,conventional cell
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
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-Dist: numpy (>=1.0)
Requires-Dist: spglib (>=1.14.1)
Requires-Dist: future (>=0.15)
Provides-Extra: bz
Requires-Dist: scipy (>=0.17) ; extra == 'bz'
Provides-Extra: click
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Provides-Extra: dev
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Requires-Dist: prospector (>=0.12.7) ; extra == 'dev'
Requires-Dist: pylint (>=1.8) ; extra == 'dev'
Provides-Extra: webservice
Requires-Dist: Flask (>=0.12.3) ; extra == 'webservice'
Requires-Dist: qe-tools (>=1.1.1) ; extra == 'webservice'
Requires-Dist: ase (<3.18,>=3.15.0) ; (python_version < "3.0") and extra == 'webservice'
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Requires-Dist: pymatgen (>=2017.7) ; (python_version >= "3.0") and extra == 'webservice'

#########
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 and visualize 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`_).

============
Contributors
============
- Tiziano Müller (UZH, Switzerland) for the CP2K input file generator
  and added a number of new input formats (XYZ, PDB, ...)
- Hung Pham (University of Minnesota, USA) for the CRYSTAL and VASP input file generators

=============================
How to install and how to use
=============================

Please visit the SeeK-path `user guide is on Read the docs`_.

=======
License
=======

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

===================
Online service/tool
===================

In this 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 demo is currently hosted on the `Materials Cloud`_ web portal.

The following is a screenshot of the selection window:

.. image:: https://raw.githubusercontent.com/giovannipizzi/seekpath/master/webservice/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/giovannipizzi/seekpath/master/webservice/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 is on Read the docs: http://seekpath.readthedocs.io
.. _spglib arXiv link: https://arxiv.org/abs/1808.01590


