Metadata-Version: 2.1
Name: sumo
Version: 2.2.5
Summary: Heavy weight plotting tools for ab initio solid-state 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://img.shields.io/github/workflow/status/smtg-ucl/sumo/Run%20tests
            :target: https://github.com/SMTG-UCL/sumo/actions?query=workflow%3A%22Run+tests%22
            :alt: Build Status
        
        .. image:: http://joss.theoj.org/papers/d12ca1f4198dffa2642a30b2ab01e16d/status.svg
            :target: http://joss.theoj.org/papers/d12ca1f4198dffa2642a30b2ab01e16d
            :alt: JOSS Paper
        
        .. image:: https://img.shields.io/pypi/v/sumo
            :target: https://pypi.org/project/sumo/
            :alt: Pypi Repository
        
        
        .. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.1338124.svg
            :target: https://doi.org/10.5281/zenodo.1338124
            :alt: Zenodo Repository
        
        Sumo is a Python toolkit for plotting and analysis of ab initio
        solid-state calculation data,
        built on existing Python packages from the solid-state
        chemistry/physics community.
        It is hoped that these command-line tools will bring some of the
        benefits of these libraries to a wider user-base while providing
        publication-ready plotting (powered by Matplotlib_.)
        
        The main features include:
        
        1. **An extensive framework for generating high-symmetry k-point paths.**
        
           - Crystallographic spacegroups are determined using Spglib_.
           - Conventional crystallographic paths are built in as well as interfaces to
             the SeeK-path_ and
             Pymatgen_ implementations.
        
        2. **Plotting scripts for electronic and phonon band structures, density
           of states, and optical absorption diagrams.**
        
           - VASP calculations are imported using Pymatgen_.
           - The Phonopy_ framework is supported for phonon band structures.
        
        3. **Analysis scripts to calculate parabolic and non-parabolic band
           effective masses.**
        
           - Curve fitting is performed using `Scipy <https://www.scipy.org>`_.
        
        The code currently primarily supports VASP calculations, and has
        partial support for CASTEP and for LMTO calculations with
        `Questaal <https://www.questaal.org>`_.
        We would like to add support for additional solid-state codes in
        future releases. Code contributions to interface with these packages
        are welcome.
        
        Sumo is free to use, however, we ask that you cite the code if you use
        it in your research. See the "contributing" section for information
        about reporting bugs and getting involved.
        
        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
        <https://smtg-ucl.github.io/sumo/>`_. Additionally, the built-in
        help (``-h``) option for each command provides a summary of the
        available options.
        
        A guide to using each command can be found on the
        `Tutorial page <https://smtg-ucl.github.io/sumo/tutorials.html>`_.
        
        For a preview of the functionality of sumo, see the
        `Gallery <https://smtg-ucl.github.io/sumo/gallery.html>`_.
        
        Currently, the scripts provided 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.
        
        Information on how to tweak the style of sumo plots is provided on the
        `Customising Sumo Plots page
        <https://smtg-ucl.github.io/sumo/customising-plots.html>`_.
        
        Feature support for different codes
        ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        
        +------------------+----------+--------+----------+
        | Features         |  VASP    | CASTEP | Questaal |
        +==================+==========+========+==========+
        | k-point path     |  **Y**   | **Y**  |  **Y**   |
        | generation       |          | (1)    |          |
        +------------------+----------+--------+----------+
        | band plotting    | **Y**    | **Y**  |  **Y**   |
        +------------------+----------+--------+----------+
        | band projections | **Y**    |  *N*   |   *N*    |
        +------------------+----------+--------+----------+
        | band analysis    | **Y**    |  *N*   |   *N*    |
        +------------------+----------+--------+----------+
        | total DOS plot   | **Y**    | **Y**  |  **Y**   |
        +------------------+----------+--------+----------+
        | projected DOS    | **Y**    | **Y**  |  **Y**   |
        +------------------+----------+--------+----------+
        | phonon band plot | **Y** (2)| **Y**  |   *N*    |
        +------------------+----------+--------+----------+
        
        (1) Brillouin-zone path can also be written for CASTEP phonon calculation
        (2) VASP phonons are plotted from Phonopy output files
        
        Installation
        ------------
        
        Sumo is a Python 3 package and requires a
        `typical scientific Python stack <https://www.scipy.org/about.html>`_;
        we recommend using your main package manager if possible
        (e.g. apt, Homebrew), or Anaconda to install Python 3 with setuptools.
        It is a good idea to also use this package manager to install
        Numpy and Matplotlib, as building them with setuptools can be troublesome.
        Sumo can then be installed using the Python package manager "Pip",
        which will automatically setup other Python packages as required:
        
        .. code-block:: bash
        
            pip install --user sumo
        
        If this is your first entry to the scientific Python ecosystem, be
        aware that the full stack including Scipy with need several hundred MB
        of disk space.
        
        
        Developer installation
        ~~~~~~~~~~~~~~~~~~~~~~
        
        *Regular users can skip this section!*
        
        Sumo can also be installed from a copy of the source repository
        (https://github.com/smtg-ucl/sumo); this will be preferred for development
        work or if using experimental code branches.
        
        To clone the project from Github and make a local installation:
        
        .. code-block:: bash
        
            git clone https://github.com/smtg-ucl/sumo.git
            cd sumo
            pip install --user -e .
        
        The ``-e`` and ``--user`` options are recommended:
        Instead of copying files, with ``-e`` pip will create links to the
        source folder so that that tweaks to the code will be immediately
        reflected on the PATH.
        The ``--user`` flag installs to a directory in your home folder
        (usually under the hidden directory *~/.local*),
        preventing interference with your root Python installation.
        
        Tests
        ^^^^^
        
        From a developer installation, the unit tests can be
        run (from the root directory of the project) using::
        
          pytest
        
        Automatic testing is run on the master branch of Sumo and proposed
        features using GitHub Actions.
        
        Documentation
        ^^^^^^^^^^^^^
        
        To build the documentation from the project files, install
        sumo with extra Sphinx dependencies before compiling with ``sphinx-build``.
        
        .. code-block:: bash
        
            pip install --user .[docs]
            sphinx-build docs/src docs_build
        
        The user guide can then be explored from *docs/build/html/index.html*.
        
        How to cite sumo
        ----------------
        
        If you use sumo in your research, please consider citing the following work:
        
            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>`_.
        
        License
        -------
        
        Sumo is made available under the MIT License.
        
        
        Detailed requirements
        ---------------------
        
        Sumo is currently compatible with Python 3.5+ and relies on a number of
        open-source python packages, specifically:
        
        - Pymatgen_ (version >= 2017.12.30)
        - Numpy_
        - Scipy_
        - Matplotlib_
        - Spglib_
        - Phonopy_
        - SeeK-path_
        - `H5py <https://www.h5py.org>`_
        
        .. _matplotlib: https://matplotlib.org
        .. _numpy: http://www.numpy.org
        .. _phonopy: https://atztogo.github.io/phonopy
        .. _pymatgen: http://pymatgen.org
        .. _scipy: https://www.scipy.org
        .. _seek-path: https://github.com/giovannipizzi/seekpath
        .. _spglib: https://atztogo.github.io/spglib
        
        
        Contributing
        ------------
        
        Bugs reports and feature requests
        ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
        
        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>`_.
        This is also the place to propose ideas for new features or ask
        questions about the design of Sumo.
        Poor documentation is considered a bug, but please be as specific as
        possible when asking for improvements.
        
        Code contributions
        ~~~~~~~~~~~~~~~~~~
        
        We welcome your help in improving and extending the package with your
        own contributions. This is managed through Github pull requests;
        for external contributions we prefer the
        `"fork and pull" <https://guides.github.com/activities/forking/>`__
        workflow while core developers use branches in the main repository:
        
           1. First open an Issue to discuss the proposed contribution. This
              discussion might include how the changes fit Sumo's scope and a
              general technical approach.
           2. Make your own project fork and implement the changes
              there. Please keep your code style compliant with PEP8.
           3. Open a pull request to merge the changes into the main
              project. A more detailed discussion can take place there before
              the changes are accepted.
        
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: Programming Language :: Python :: 3.5
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.6
Provides-Extra: docs
Provides-Extra: tests
Provides-Extra: dev
