Metadata-Version: 2.1
Name: mincepy-sci
Version: 0.1.2
Summary: Plugins to enable common scientific and machine learning type to be saved by mincePy
Home-page: https://github.com/muhrin/mincepy_sci.git
Author: Martin Uhrin
Author-email: martin.uhrin.10@ucl.ac.uk
License: GPLv3 and MIT
Keywords: database schemaless nosql orm object-store concurrent optimistic-locking
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Dist: mincepy (>=0.15.20)
Provides-Extra: dev
Requires-Dist: pip ; extra == 'dev'
Requires-Dist: pre-commit ; extra == 'dev'
Requires-Dist: prospector ; extra == 'dev'
Requires-Dist: pylint ; extra == 'dev'
Requires-Dist: pytest-cov ; extra == 'dev'
Requires-Dist: pytest (>4) ; extra == 'dev'
Requires-Dist: twine ; extra == 'dev'
Requires-Dist: yapf ; extra == 'dev'
Provides-Extra: full
Requires-Dist: ase ; extra == 'full'
Requires-Dist: numpy ; extra == 'full'
Requires-Dist: pandas ; extra == 'full'
Requires-Dist: plams ; extra == 'full'
Requires-Dist: pymatgen ; extra == 'full'

.. _mincePy: https://github.com/muhrin/mincepy
.. _mincepy documentation: https://mincepy.readthedocs.org/
.. _issue: https://github.com/muhrin/mincepy_sci/issues

.. _ase: https://wiki.fysik.dtu.dk/ase/
.. _numpy: https://numpy.org/
.. _pandas: https://pandas.pydata.org/
.. _plams: https://www.scm.com/doc/plams/index.html
.. _pymatgen: https://pymatgen.org/


mincePy Sci
===========

.. image:: https://codecov.io/gh/muhrin/mincepy_sci/branch/develop/graph/badge.svg
    :target: https://codecov.io/gh/muhrin/mincepy_sci
    :alt: Coverage

.. image:: https://travis-ci.com/muhrin/mincepy_sci.svg?branch=master
    :target: https://travis-ci.com/github/muhrin/mincepy_sci
    :alt: Travis CI

.. image:: https://img.shields.io/pypi/v/mincepy-sci.svg
    :target: https://pypi.python.org/pypi/mincepy_sci/
    :alt: Latest Version

.. image:: https://img.shields.io/pypi/pyversions/mincepy-sci.svg
    :target: https://pypi.python.org/pypi/mincepy_sci/

.. image:: https://img.shields.io/pypi/l/mincepy-sci.svg
    :target: https://pypi.python.org/pypi/mincepy_sci/


mincePy: move the database to one side and let your objects take centre stage.

MincePy Sci is a set of plugins for `mincePy`_ that enable common scientific data formats to be saved.

See `mincepy documentation`_ for more information.

This plugin provide support for:

`ase`_:
    * ``Atoms``
    * ``Cell``

`numpy`_:
    * ``ndarray``


`pandas`_:
    * ``DataFrame``


`plams`_:
    * ``Settings``
    * ``Molecule``
    * ``Results``


`pymatgen`_:
    * ``Structure``
    * ``BandStructure``
    * ``CompleteDos``
    * ``PeriodicSite``


Contributing
------------

We'd love to get more data types supported by `mincePy`_!
For now, the easiest way is to follow the examples set by the existing types and contribute a PR.
If you'd like more (i.e. any) documentation on how to do this or would like to request that someone with more expertise makes a plugin just create an `issue`_ and we'll see what we can do.


