Metadata-Version: 2.1
Name: sumo
Version: 1.0.7
Summary: Heavy weight plotting tools for ab initio calculations
Home-page: https://github.com/smtg-ucl/sumo
Author: Alex Ganose, Adam J. Jackson
Author-email: d.scanlon@ucl.ac.uk
License: MIT
Description: Sumo
        ====
        
        .. image:: https://travis-ci.org/SMTG-UCL/sumo.svg?branch=master
            :target: https://travis-ci.org/SMTG-UCL/sumo
        
        .. image:: https://readthedocs.org/projects/sumo/badge/?version=latest
            :target: http://sumo.readthedocs.io/en/latest/?badge=latest
            :alt: Documentation Status
        
        Sumo is a Python toolkit for plotting and analysis of ab initio
        calculation data. The main features include:
        
        1. An extensive framework for generating high-symmetry k-point paths.
        2. Plotting scripts for electronic and phonon band structures, density
           of states, and optical absorption diagrams.
        3. Analysis scripts to calculate parabolic and non-parabolic band
           effective masses.
        
        The code currently only supports VASP calculations, however, we plan to
        add support for additional codes in future releases.
        
        Sumo is free to use, however, we ask that you cite the code if you use
        it in your research.
        
        Warning: There are probably still some bugs. If you think you've found
        one, please report it on the `Issue Tracker
        <https://github.com/SMTG-UCL/sumo/issues>`_. We welcome your help in
        improving and extending the package with your own contributions.
        
        
        Usage
        -----
        
        Sumo is intended to be used via the command-line, however, a
        fully-documented python API is also provided. A manual, including
        tutorials and API documentation, is `available online
        <http://sumo.readthedocs.io/en/latest/>`_. Additionally, the built-in
        help (``-h``) option for each command provides a summary of the
        available options.
        
        Currently, the scripts provided by sumo are:
        
        - ``sumo-kgen``: For generating VASP KPOINTS files along high-symmetry
          k-point paths.
        - ``sumo-bandplot``: For plotting publication-ready electronic band
          structure diagrams.
        - ``sumo-dosplot``: For plotting publication-ready electronic density of
          states diagrams.
        - ``sumo-optplot``: For plotting publication-ready optical absorption
          diagrams.
        - ``sumo-phonon-bandplot``: For plotting publication-ready phonon band
          structure diagrams.
        - ``sumo-bandstats``: For calculating electron and hole effective masses
          from a band structure.
        
        A guide to using each command can be found on the
        `Tutorial page <http://sumo.readthedocs.io/en/latest/tutorials.html>`_.
        
        For a preview of the functionality of sumo, see the
        `Gallery <http://sumo.readthedocs.io/en/latest/gallery.html>`_.
        
        
        Installation
        ------------
        
        We recommend installation from source with Pip, this will automatically
        install any dependencies:
        
        .. code-block:: bash
        
            pip3 install --user sumo
        
        To build the documentation, download the package source and install with
        extra dependecies:
        
        .. code-block:: bash
        
            pip3 install --user .[docs]
            cd docs
            make html
        
        
        Developer installation
        ~~~~~~~~~~~~~~~~~~~~~~
        
        Developers may prefer to install using ``pip3 install --user -e .``
        which creates an "editable" local installation. Instead of copying files,
        this creates links to the source folder so that that tweaks to the
        code in your source folder will be immediately reflected on the PATH.
        
        
        Tests
        ~~~~~
        
        To ensure the code has been installed correctly, the unittests can be
        run (from the root directory of the project) using::
        
          python -m unittest discover tests
        
        
        Requirements
        ------------
        
        Sumo is currently compatible with Python 3.5+ and relies on a number of
        open-source python packages, specifically:
        
        - `Pymatgen <http://pymatgen.org>`_
        - `Numpy <http://www.numpy.org>`_
        - `Scipy <https://www.scipy.org>`_
        - `Matplotlib <https://matplotlib.org>`_
        - `Spglib <https://atztogo.github.io/spglib/>`_
        - `Phonopy <https://atztogo.github.io/phonopy/>`_
        - `SeeK-path <https://github.com/giovannipizzi/seekpath>`_
        - `H5py <https://www.h5py.org>`_
        
        Sumo uses Pip and setuptools for installation. You *probably* already
        have this; if not, your GNU/Linux package manager will be able to oblige
        with a package named something like ``python-setuptools``. On Max OSX
        the Python distributed with `Homebrew <http://brew.sh>`_. includes
        setuptools and Pip.
        
        
        License
        -------
        
        Sumo is made available under the MIT License.
        
Keywords: chemistry pymatgen dft vasp dos band
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Provides-Extra: docs
