Metadata-Version: 2.1
Name: qeschema
Version: 1.2.1
Summary: Schema-based tools and interfaces for Quantum Espresso data.
Home-page: https://github.com/QEF/qeschema
License: MIT
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Utilities
License-File: LICENSE

=====================================================
Quantum Espresso tools for XML Schema based documents
=====================================================

.. qeschema-introduction

The `qeschema <https://github.com/QEF/qeschema>`_ package provides tools for
converting XML data produced by the Quantum ESPRESSO suite of codes (ESPRESSO:
opEn-Source Package for Research in Electronic Structure, Simulation and Optimization).

Requirements
------------

* Python_ 3.6+
* xmlschema_ (Python library for processing XML Schema based documents)

.. _Python: http://www.python.org/
.. _xmlschema: https://github.com/brunato/xmlschema


Installation
------------

You can install the library with *pip* in a Python 3.6+ environment::

    pip install qeschema


Usage
-----

Define you data document using:

.. code-block:: pycon

    >>> import qeschema
    >>> pw_document = qeschema.PwDocument()

and then read XML data from a file processed by the corresponding application of
Quantum ESPRESSO suite:

.. code-block:: pycon

    >>> pw_document.read("tests/examples/pw/Al001_relax_bfgs.xml")

Loaded data can be decoded to Python data dictionary or written to JSON or YAML formats:

.. code-block:: pycon

    >>> xml_data = pw_document.to_dict()
    >>> json_data = pw_document.to_json()


Authors
-------
Davide Brunato
Pietro Delugas
Giovanni Borghi


License
-------
This software is distributed under the terms of the MIT License.
See the file 'LICENSE' in the root directory of the present
distribution, or http://opensource.org/licenses/MIT.



