Metadata-Version: 1.1
Name: dftintegrate
Version: 0.0.26
Summary: Integrate DFT data
Home-page: https://github.com/mmb90/dftintegrate
Author: Matthew M Burbidge
Author-email: mmburbidge@gmail.com
License: MIT
Description: dftintegrate
        ============
        
        Basic Overview
        ~~~~~~~~~~~~~~
        
        Let's say you have a folder with VASP output and you want to get a
        Fourier representation of the electron bands. You would simply type in
        the command line, ``dftintegrate -vasp -fit``. If the files it needs are
        not there it will try to generate them.
        
        One may also look at the code to see how to use it and import the
        modules to write their own main.
        
        Note on kmax and KPOINTS
        ~~~~~~~~~~~~~~~~~~~~~~~~
        
        Because we are creating a fit out of data points we run up against the
        Nyquist frequency, meaning we can only have so high of a frequency based
        on how many data points. For this this reason the kmax variable exists.
        It is pulled from the KPOINTS file. The problem is the VASP user has a
        few ways of formatting their KPOINTS file. If the fourth line is the
        specification of the size of kgrid ie 12 12 12 then everything will work
        fine. If not the user will need to make their KPOINTS file look like
        that or they can make kmax.dat. If 12 12 12 was the grid than kmax =
        ceil(12/(2\*sqrt(3))). dftintegrate automatically uses files if they
        exist so creating it will work.
        
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Topic :: Scientific/Engineering :: Information Analysis
