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        "author": "Alex Ganose, Adam J. Jackson",
        "author_email": "d.scanlon@ucl.ac.uk",
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            "Development Status :: 5 - Production/Stable",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3 :: Only",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": "Sumo\n====\n\n.. image:: https://readthedocs.org/projects/sumo/badge/?version=latest\n    :target: http://sumo.readthedocs.io/en/latest/?badge=latest\n    :alt: Documentation Status\n\n.. image:: https://badge.fury.io/py/sumo.svg\n    :target: https://badge.fury.io/py/sumo\n    :alt: Pypi Repository\n\n.. image:: https://travis-ci.org/SMTG-UCL/sumo.svg?branch=master\n    :target: https://travis-ci.org/SMTG-UCL/sumo\n    :alt: Build Status\n\n.. image:: http://joss.theoj.org/papers/d12ca1f4198dffa2642a30b2ab01e16d/status.svg\n    :target: http://joss.theoj.org/papers/d12ca1f4198dffa2642a30b2ab01e16d\n    :alt: JOSS Paper\n\n.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.1338124.svg\n    :target: https://doi.org/10.5281/zenodo.1338124\n    :alt: Zenodo Repository\n\n\nSumo is a Python toolkit for plotting and analysis of ab initio\nsolid-state calculation data,\nbuilt on existing Python packages from the solid-state\nchemistry/physics community.\nIt is hoped that these command-line tools will bring some of the\nbenefits of these libraries to a wider user-base while providing\npublication-ready plotting (powered by Matplotlib_.)\n\nThe main features include:\n\n1. **An extensive framework for generating high-symmetry k-point paths.**\n\n   - Crystallographic spacegroups are determined using Spglib_.\n   - Conventional crystallographic paths are built in as well as interfaces to\n     the SeeK-path_ and\n     Pymatgen_ implementations.\n\n2. **Plotting scripts for electronic and phonon band structures, density\n   of states, and optical absorption diagrams.**\n\n   - VASP calculations are imported using Pymatgen_.\n   - The Phonopy_ framework is supported for phonon band structures.\n\n3. **Analysis scripts to calculate parabolic and non-parabolic band\n   effective masses.**\n\n   - Curve fitting is performed using `Scipy <https://www.scipy.org>`_.\n\nThe code currently primarily supports VASP calculations, and has\npartial support for LMTO calculations with\n`Questaal <https://www.questaal.org>`_.\nWe would like to add support for additional solid-state codes in\nfuture releases. Code contributions to interface with these packages\nare welcome.\n\nSumo is free to use, however, we ask that you cite the code if you use\nit in your research. See the \"contributing\" section for information\nabout reporting bugs and getting involved.\n\nUsage\n-----\n\nSumo is intended to be used via the command-line, however, a\nfully-documented python API is also provided. A manual, including\ntutorials and API documentation, is `available online\n<http://sumo.readthedocs.io/en/latest/>`_. Additionally, the built-in\nhelp (``-h``) option for each command provides a summary of the\navailable options.\n\nA guide to using each command can be found on the\n`Tutorial page <http://sumo.readthedocs.io/en/latest/tutorials.html>`_.\n\nFor a preview of the functionality of sumo, see the\n`Gallery <http://sumo.readthedocs.io/en/latest/gallery.html>`_.\n\nCurrently, the scripts provided are:\n\n- ``sumo-kgen``: For generating VASP KPOINTS files along high-symmetry\n  k-point paths.\n- ``sumo-bandplot``: For plotting publication-ready electronic band\n  structure diagrams.\n- ``sumo-dosplot``: For plotting publication-ready electronic density of\n  states diagrams.\n- ``sumo-optplot``: For plotting publication-ready optical absorption\n  diagrams.\n- ``sumo-phonon-bandplot``: For plotting publication-ready phonon band\n  structure diagrams.\n- ``sumo-bandstats``: For calculating electron and hole effective masses\n  from a band structure.\n\nInformation on how to tweak the style of sumo plots is provided on the\n`Customising Sumo Plots page\n<http://sumo.readthedocs.io/en/latest/customising-plots.html>`_.\n\n\nInstallation\n------------\n\nSumo is a Python 3 package and requires a\n`typical scientific Python stack <https://www.scipy.org/about.html>`_;\nwe recommend using your main package manager if possible\n(e.g. apt, Homebrew), or Anaconda to install Python 3 with setuptools.\nIt is a good idea to also use this package manager to install\nNumpy and Matplotlib, as building them with setuptools can be troublesome.\nSumo can then be installed using the Python package manager \"Pip\",\nwhich will automatically setup other Python packages as required:\n\n.. code-block:: bash\n\n    pip3 install --user sumo\n\nIf this is your first entry to the scientific Python ecosystem, be\naware that the full stack including Scipy with need several hundred MB\nof disk space.\n\n\nDeveloper installation\n~~~~~~~~~~~~~~~~~~~~~~\n\n*Regular users can skip this section!*\n\nSumo can also be installed from a copy of the source repository\n(https://github.com/smtg-ucl/sumo); this will be preferred for development\nwork or if using experimental code branches.\n\nTo clone the project from Github and make a local installation:\n\n.. code-block:: bash\n\n    git clone https://github.com/smtg-ucl/sumo.git\n    cd sumo\n    pip3 install --user -e .\n\nThe ``-e`` and ``--user`` options are recommended:\nInstead of copying files, with ``-e`` pip will create links to the\nsource folder so that that tweaks to the code will be immediately\nreflected on the PATH.\nThe ``--user`` flag installs to a directory in your home folder\n(usually under the hidden directory *~/.local*),\npreventing interference with your root Python installation.\n\nTests\n^^^^^\n\nFrom a developer installation, the unit tests can be\nrun (from the root directory of the project) using::\n\n  python3 -m unittest discover tests\n\nAutomatic testing is run on the master branch of Sumo and proposed\nfeatures at https://travis-ci.org/SMTG-UCL/sumo .\n\nDocumentation\n^^^^^^^^^^^^^\n\nTo build the documentation from the project files, install\nsumo with extra Sphinx dependencies before compiling with ``make``:\n\n.. code-block:: bash\n\n    pip3 install --user .[docs]\n    cd docs\n    make html\n\nThe user guide can then be explored from *docs/build/html/index.html*.\n\nHow to cite sumo\n----------------\n\nIf you use sumo in your research, please consider citing the following work:\n\n    Alex M. Ganose, Adam J. Jackson, David O. Scanlon. *sumo: Command-line tools for plotting and analysis of periodic ab initio calculations.* Journal of Open Source Software, 2018 3 (28), 717, `doi:10.21105/joss.00717 <https://doi.org/10.21105/joss.00717>`_.\n\nLicense\n-------\n\nSumo is made available under the MIT License.\n\n\nDetailed requirements\n---------------------\n\nSumo is currently compatible with Python 3.5+ and relies on a number of\nopen-source python packages, specifically:\n\n- Pymatgen_ (version >= 2017.12.30)\n- Numpy_\n- Scipy_\n- Matplotlib_\n- Spglib_\n- Phonopy_\n- SeeK-path_\n- `H5py <https://www.h5py.org>`_\n\n.. _matplotlib: https://matplotlib.org\n.. _numpy: http://www.numpy.org\n.. _phonopy: https://atztogo.github.io/phonopy\n.. _pymatgen: http://pymatgen.org\n.. _scipy: https://www.scipy.org\n.. _seek-path: https://github.com/giovannipizzi/seekpath\n.. _spglib: https://atztogo.github.io/spglib\n\n\nContributing\n------------\n\nBugs reports and feature requests\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nThere are probably still some bugs. If you think you've found\none, please report it on the `Issue Tracker\n<https://github.com/SMTG-UCL/sumo/issues>`_.\nThis is also the place to propose ideas for new features or ask\nquestions about the design of Sumo.\nPoor documentation is considered a bug, but please be as specific as\npossible when asking for improvements.\n\nCode contributions\n~~~~~~~~~~~~~~~~~~\n\nWe welcome your help in improving and extending the package with your\nown contributions. This is managed through Github pull requests;\nfor external contributions we prefer the\n`\"fork and pull\" <https://guides.github.com/activities/forking/>`__\nworkflow while core developers use branches in the main repository:\n\n   1. First open an Issue to discuss the proposed contribution. This\n      discussion might include how the changes fit Sumo's scope and a\n      general technical approach.\n   2. Make your own project fork and implement the changes\n      there. Please keep your code style compliant with PEP8.\n   3. Open a pull request to merge the changes into the main\n      project. A more detailed discussion can take place there before\n      the changes are accepted.\n\n\n",
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