Metadata-Version: 2.1
Name: matador-db
Version: 0.9.1
Summary: MATerial and Atomic Databases Of Refined structures.
Home-page: https://github.com/ml-evs/matador
Author: Matthew Evans
Author-email: matador@ml-evs.science
Maintainer: Matthew Evans
Maintainer-email: matador@ml-evs.science
License: MIT
Description: =======
        matador
        =======
        
        |PyPI Version| |GH Actions| |Coverage Status| |Documentation Status| |MIT License|
        
        matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery electrode materials.
        The source can be found on `GitHub <https://github.com/ml-evs/matador>`_ and online documentation is hosted on `ReadTheDocs <https://docs.matador.science>`_.
        
        Example Jupyter notebooks and tutorials can be found `online <https://docs.matador.science/en/latest/examples_index.html>`_ or in the ``examples/`` folder of the matador source code.
        
        Written & maintained by `Matthew Evans <https://ml-evs.science>`_ (2016-).
        
        
        .. image:: docs/src/img/lipzn.png
           :name: LiPZn
           :align: center
        
        Installation
        ------------
        
        In the simplest case, ``pip install matador-db`` is sufficient to get up and running, preferably in a fresh virtual environment. More detailed instructions can be found in the `Installation instructions <https://docs.matador.science/en/latest/install.html>`_.
        
        Usage
        ------
        
        For basic command-line usage, please explore the help system for each sub-command. Common workflows can be found inside ``examples/`` and in the `online docs <http://docs.matador.science/en/latest/examples_index.html>`_.
        
        Please consult the full `Python API documentation <http://docs.matador.science/en/latest/modules.html>`_ for programmatic usage.
        
        .. code-block:: text
        
            usage: matador [-h] [--version]
                           {stats,query,import,hull,voltage,changes,hulldiff,swaps,refine}
                           ...
        
            MATerial and Atomic Database Of Refined structures.
        
            optional arguments:
              -h, --help            show this help message and exit
              --version             show program's version number and exit
        
            subcommands:
              valid sub-commands
        
              {stats,query,import,hull,voltage,changes,hulldiff,swaps,refine}
                stats               print some stats about the database.
                query               query and extract structures from the database
                import              import new structures in folder into database
                hull                create a convex hull from query results (currently
                                    limited to binaries and ternaries)
                voltage             plot a voltage curve from query results (currently
                                    limited to binaries and ternaries)
                changes             view database changelog or undo additions to database
                                    (NB: not deletions!)
                hulldiff            diff two convex hulls with the --compare flag.
                swaps               perform atomic swaps on query results
                refine              update structures in the database according to
                                    specified --task
        
        Core functionality
        -------------------
        
        The core functionality can be summarised by the various sub-commands of the
        command-line interface above. The API has many more features that can be explored
        in the examples and API documentation.
        
        - Scraping of CASTEP (and Quantum Espresso) input/output files into flexible Python dictionaries/models.
        - The creation and curation of MongoDB collections of geometry optimisation, calculations, with a powerful querying CLI/API.
        - Customisable, publication-ready plots for all models, e.g. phase diagrams, PDF, PXRD, voltage profiles, electronic/vibrational bandstructures etc.
        - Automated high-throughput geometry optimisations, electronic and vibrational properties using CASTEP (and Quantum Espresso) with ``run3``. Tested on several supercomputers.
        - Creation of phase diagrams and electrochemical voltage profiles from the results of DFT calculations.
        
        
        .. |PyPI Version| image:: https://img.shields.io/pypi/v/matador-db?label=PyPI&logo=pypi
        .. |GH Actions| image:: https://img.shields.io/github/workflow/status/ml-evs/matador/Run%20tests/master?label=master&logo=github
           :target: https://github.com/ml-evs/matador/actions?query=branch%3Amaster
        .. |MIT License| image:: https://img.shields.io/badge/license-MIT-blue.svg
           :target: https://github.com/ml-evs/matador/blob/master/LICENSE
        .. |Coverage Status| image:: https://img.shields.io/codecov/c/gh/ml-evs/matador/master?logo=codecov
          :target: https://codecov.io/gh/ml-evs/matador
        .. |Documentation Status| image:: https://readthedocs.org/projects/matador-db/badge/?version=latest
           :target: https://matador-db.readthedocs.io/en/latest/?badge=latest
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.6
Provides-Extra: all
Provides-Extra: crystal
Provides-Extra: optional
Provides-Extra: pip
Provides-Extra: viz
Provides-Extra: docs
Provides-Extra: plotting
Provides-Extra: test
Provides-Extra: dev
