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        "author": "Matthew M Burbidge",
        "author_email": "mmburbidge@gmail.com",
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        "classifiers": [
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Operating System :: MacOS",
            "Programming Language :: Python :: 3.4",
            "Topic :: Scientific/Engineering :: Information Analysis"
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        "description": "# dftintegrate\n\n### Installation\nPython3 support only. The way I do it that is easiest for me is to use a\nvirtual environment. If this is unfamiliar to you follow\n[this link](http://docs.python-guide.org/en/latest/dev/virtualenvs/).\nAt the command line I type: \n`mkvirtualenv --python=/usr/local/bin/python3 nameOfEnvironment`.\nThis is assuming you followed the virtualenvwrapper part of the link above.\nThe path to the python3 executable might be different for you. You can find out\nwhat yours is by typing `which python3` at the command line. Doing all of this\ncreates an environment where python3 is default, so if I type python it launches\npython 3.4.x. Now that I have and am working in this environment I type\n`pip install dftintegrate` and I'm done!\n\n### Basic Overview\nIf you have a directory that contains VASP output (or Quantum Espresso in the\nfuture version), you can use dftintegrate to analyze data related to the electron\nbands. The data that can be read includes the irreducible kpoints, corresponding\neigenvalues for all bands calculated, and symmetry operators with translations.\nThe electron bands can also be represented with a Fourier basis. That repersentation\ncan be integrated with rectangles or Gaussian quadrature. Convergence tests can be\nrun that compare the convergence of rectangles to Gauss.\n\n### Examples\n1. Fit VASP data with Fourier Series. ```dftintegrate -vasp -fit``` Note,\nthis will simply produce some json data files, namely data.json and fit.json.\nSome intermediate files will also be created for the programs sake namely\nkmax.dat, kpts\\_eigenvals.dat, and symops\\_trans.dat.\n2. Integrate VASP data with rectangles and Gaussian Quadrature.\n```dftintegrate -vasp -integrate``` Note, this will produce integral.json.\n3. You only need to specify which DFT code was used if you need to create\na data.json. If the json files needed already exsist and a DFT code was\nspecified, the DFT code specifier will be ignored. ```dftintegrate -fit```\n  1. Assuming I have a data.json I can just say -fit and it will use the\ndata.json. The only files that are over written are the ones that correspond\nto a flag. If fit is specified, fit.json will be over written but data.json\nwill not be, if it exsists it is used.\n  2. Assuming there is no data.json an error will be raised saying I need to\nspecify a DFT code.\n  3. Look at Example 1, if there is already a data.json the vasp flag is ignored.\n4. You can run a convergence test comparing integration with rectangles to\nintegration with Gaussian quadrature. ```dftintegrate -vasp -converge -points 10```\nThis will integrate the Fourier representation with 1 integration point,\n2 points, 3, ..., 10. Then plot how fast each technique converges to the right answer.\n\n### Note on kmax and KPOINTS\nBecause we are creating a fit out of data\npoints we run up against the Nyquist frequency, meaning we can only\nhave so high of a frequency in our Fourier representation based on how\nmany data points we have. For this this reason the kmax variable\nexists. It is pulled from the KPOINTS file. The problem is the VASP\nuser has a few ways of formatting their KPOINTS file. If the fourth\nline is the specification of the size of kgrid ie 12 12 12 then\neverything will work fine. Note it can ONLY be the three numbers, no\ncomment after If not the user will need to make their KPOINTS file\nlook like that or they can make kmax.dat. If 12 12 12 was the grid\nthan kmax = ceil(12/(2*sqrt(3))). dftintegrate automatically uses\nfiles if they exist so creating kmax.dat by hand will work.",
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