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        "classifiers": [
            "Development Status :: 5 - Production/Stable",
            "Intended Audience :: Developers",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
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            "Topic :: Scientific/Engineering",
            "Topic :: Scientific/Engineering :: Physics",
            "Topic :: Software Development",
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        "description": "# sisl #\n\n[![Install sisl using PyPI](https://badge.fury.io/py/sisl.svg)](https://badge.fury.io/py/sisl)\n[![Install sisl using conda](https://anaconda.org/conda-forge/sisl/badges/version.svg)](https://anaconda.org/conda-forge/sisl)\n[![DOI for citation](https://zenodo.org/badge/doi/10.5281/zenodo.597181.svg)](http://dx.doi.org/10.5281/zenodo.597181)\n[![Join the chat at https://gitter.im/sisl-tool/Lobby](https://img.shields.io/gitter/room/nwjs/nw.js.svg)](https://gitter.im/sisl-tool/Lobby)\n<!--- [![Documentation on RTD](https://readthedocs.org/projects/docs/badge/?version=latest)](http://sisl.readthedocs.io/en/latest/) -->\n[![License: LGPL v3](https://img.shields.io/badge/License-LGPL%20v3-blue.svg)](https://www.gnu.org/licenses/lgpl-3.0)\n[![Build Status](https://travis-ci.org/zerothi/sisl.svg?branch=master)](https://travis-ci.org/zerothi/sisl)\n[![Checkout sisl code coverage](https://codecov.io/gh/zerothi/sisl/branch/master/graph/badge.svg)](https://codecov.io/gh/zerothi/sisl)\n[![Donate money to support development of sisl](https://img.shields.io/badge/Donate-PayPal-green.svg)](https://www.paypal.com/cgi-bin/webscr?cmd=_donations&business=NGNU2AA3JXX94&lc=DK&item_name=Papior%2dCodes&item_number=codes&currency_code=EUR&bn=PP%2dDonationsBF%3abtn_donate_SM%2egif%3aNonHosted)\n\n## Why sisl ##\n\nThe Python library sisl was born out of a need to handle(create and read), manipulate and analyse output from DFT programs.\nIt was initially developed by Nick Papior (co-developer of [Siesta][siesta]) as a side-project to TranSiesta\nand TBtrans to efficiently analyse TBtrans output for N-electrode calculations.  \nSince then it has expanded to accommodate a rich set of DFT code input/outputs such as (but not limited to)\nVASP, OpenMX, BigDFT, Wannier90.\n\nA great deal of codes are implementing, roughly, the same thing.\nHowever, every code implements their own analysis and post-processing utilities which typically\nturns out to be equivalent utilities only having the interface differently.\n\nsisl tries to solve some of the analysis issues by creating a unified scripting approach\nin Python which does analysis using the same interface, regardless of code being used.\nFor instance one may read the Kohn-Sham eigenvalue spectrum from various codes and return them\nin a consistent manner so the post-processing is the same, regardless of code being used.\n\nsisl is also part of the training material for a series of workshops hosted [here][workshop].\n\nIn some regards it has overlap with [ASE][ase] and sisl also interfaces with ASE.\n\n### Example use ###\n\nHere we show 2 examples of using sisl together with [Siesta][siesta].\n\nTo read in a Hamiltonian from a Siesta calculation and calculate the DOS for a given Monkhorst-Pack grid\none would do:\n\n    import numpy as np\n    import sisl\n    H = sisl.get_sile('RUN.fdf').read_hamiltonian()\n    mp = sisl.MonkhorstPack(H, [13, 13, 13])\n    E = np.linspace(-4, 4, 500)\n    DOS = mp.asaverage().DOS(E)\n    from matplotlib import pyplot as plt\n    plt.plot(E, DOS)\n\nWhich calculates the DOS for a 13x13x13 Monkhorst-Pack grid.\n\nAnother common analysis is real-space charge analysis, the following command line subtracts two real-space\ncharge grids and writes them to a CUBE file:\n\n    sgrid reference/Rho.grid.nc --diff Rho.grid.nc --geometry RUN.fdf --out diff.cube\n\nwhich may be analysed using VMD, XCrySDen or other tools.\n\n\n## Installation ##\n\nInstalling sisl using PyPi or Conda is the easiest:\n\n    pip3 install sisl\n    pip3 install sisl[analysis] # also installs tqdm and xarray\n    # or\n    conda install -c conda-forge sisl\n\nIf performing a manual installation, these packages are required:\n\n   - A C- and fortran-compiler\n   - __six__\n   - __numpy__ (1.13 or later)\n   - __scipy__ (0.18 or later)\n   - __netCDF4__\n   - __setuptools__\n   - __pyparsing__ (1.5.7 or later)\n   - __pytest__, optional dependency for running the tests\n   - __matplotlib__, encouraged optional dependency\n   - __tqdm__, encouraged optional dependency\n   - __xarray__, optional dependency\n\nSubsequently manual installation may be done using this command:\n\n    python3 setup.py install --prefix=<prefix>\n\nIf trying to install without root access, you may be required to use this command:\n\n    python3 setup.py install --user --prefix=<prefix>\n\n\nOnce installed, the installation can be tested by executing the following:\n\n    pytest --pyargs sisl\n\n## Everyday use of sisl ##\n\nThere are different places for getting information on using sisl, here is a short list\nof places to search/ask for answers:\n\n- [Documentation][sisl-api], recommended reference page\n- [Workshop][workshop] examples showing different uses\n- Ask questions on the Github [issue page][issue]\n- Ask questions on the [Gitter page][sisl-gitter]\n\nIf sisl was used to produce scientific contributions, please use this [DOI][doi] for citation.\nWe recommend to specify the version of sisl in combination of this citation:\n\n    @misc{zerothi_sisl,\n      author       = {Papior, Nick},\n      title        = {sisl: v<fill-version>},\n      year         = {2019},\n      doi          = {10.5281/zenodo.597181},\n      url          = {https://doi.org/10.5281/zenodo.597181}\n    }\n\nTo get the BibTeX entry easily you may issue the following command:\n\n    sdata --cite\n\nwhich fills in the version number.\n\n## Help sisl help you! ##\n\n- If you've ideas of missing features\n- If you've ideas for improving documentation\n- If you've found a bug\n- If you've found a documentation error\n- If you've created a tutorial\n\nThen please share them [here][issue]!\n\nAll of the above may be done via a [pull-request][pr] or by opening\nan [issue].\n\nRemember:\n\n> No contribution is too small!\n\n\n<!---\nLinks to external and internal sites.\n-->\n[sisl@git]: https://github.com/zerothi/sisl\n[sisl-api]: https://zerothi.github.io/sisl\n[sisl-gitter]: https://gitter.im/sisl-tool/Lobby\n[issue]: https://github.com/zerothi/sisl/issues\n[pr]: https://github.com/zerothi/sisl/pulls\n[siesta]: https://launchpad.net/siesta\n[tbtrans]: https://launchpad.net/siesta\n[workshop]: https://github.com/zerothi/ts-tbt-sisl-tutorial\n[doi]: http://dx.doi.org/10.5281/zenodo.597181\n[lgpl]: http://www.gnu.org/licenses/lgpl.html\n[ase]: https://wiki.fysik.dtu.dk/ase/\n\n<!---\nLocal variables for emacs to turn on flyspell-mode\n% Local Variables:\n%   mode: flyspell\n%   tab-width: 4\n%   indent-tabs-mode: nil\n% End:\n-->",
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