Metadata-Version: 2.1
Name: bandupy
Version: 0.1.0
Summary: Python interfaceof the BandUP code
Home-page: https://www.ifm.liu.se/theomod/compphys/band-unfolding/
Author: Stepan S. Tsirkin
Author-email: stepan.tsirkin@uzh.ch
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: scipy (>=1.0)

# BandUP: Band Unfolding code for Plane-wave based calculations             

This is a python interface to the bandUP code. It is under development, 
but you may use it on your own risk. 

### please refer to 
##### <http://www.ifm.liu.se/theomod/compphys/band-unfolding>
##### <https://github.com/band-unfolding/bandup>


BandUP is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

BandUP is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with BandUP.  If not, see <http://www.gnu.org/licenses/>.

<!-- =========================================================== -->
## Currently supported plane-wave codes

At the moment, BandUP can parse wavefunctions generated by: 

  * [VASP](http://www.vasp.at)
  * [Quantum ESPRESSO](http://www.quantum-espresso.org)
  * [ABINIT](http://www.abinit.org)
  * any code that has interface to [Wannier90](http://wannier.org)  
  * [CASTEP](http://www.castep.org)  (use the main code of BandUP, not the bandupy)
    (tested with the academic version; currently only 
     available on request)  

<!-- =========================================================== -->
## Publications:

If you use BandUP (or any part or modified version of it) in
your work, you should:

  * **State EXPLICITLY that you've used the BandUP code** 
    (or a modified version of it, if this is the case).
  * **Read and cite the following papers** (and the appropriate
    references therein):

>> Paulo V. C. Medeiros, Sven Stafström, and Jonas Björk,
   [Phys. Rev. B **89**, 041407(R) (2014)](
    http://dx.doi.org/10.1103/PhysRevB.89.041407)  
>> Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström, and Jonas Björk,
   [Phys. Rev. B **91**, 041116(R) (2015)](
    http://dx.doi.org/10.1103/PhysRevB.91.041116)


if you use bandupy, that uses functionality implemented 
in the [irrep](https://github.com/stepan-tsirkin/irrep) code, please also cite

>> Mikel Iraola, Juan L. Mañes, Barry Bradlyn, Titus Neupert, Maia G. Vergniory, Stepan S. Tsirkin 
   "IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures", [arXiv:2009.01764](https://arxiv.org/abs/2009.01764)

An appropriate way of acknowledging the use of BandUP in your
publications would be, for instance, adding a sentence like: 

         "The unfolding has been performed using the BandUP code"

followed by the citation to our papers.

A constantly growing list of **publications using BandUP** 
is available at
<http://www.ifm.liu.se/theomod/compphys/band-unfolding/publications>



