Metadata-Version: 2.1
Name: matador-db
Version: 0.9.4
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 (e.g. you already have Python 3.6+ set up), ``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>`_.
        
        Upgrading to the latest version should be as simple as ``pip install -U matador-db``.
        
        Usage
        ------
        
        ``matador`` is primarily a Python *library* that can be used inside Python scripts/modules to create a custom workflow. There are, however, several command-line scripts bundled with ``matador`` itself. All of these scripts are listed under `CLI Usage <https://docs.matador.science/en/latest/cli.html>`_.
        
        For basic command-line usage, please explore the help system for 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.
        
        Core functionality
        -------------------
        
        The API has many features that can be explored in the examples and API documentation. As a summary, ``matador`` can be used for:
        
        - 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=stable
           :target: https://matador-db.readthedocs.io/en/stable/?badge=stable
        
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: viz
Provides-Extra: docs
Provides-Extra: test
Provides-Extra: dev
