Metadata-Version: 1.1
Name: qeschema
Version: 1.1.0
Summary: Schema-based tools and interfaces for Quantum Espresso data.
Home-page: https://github.com/QEF/qeschema
Author: UNKNOWN
Author-email: UNKNOWN
License: MIT
Description: =====================================================
        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.
        
        
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 :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Utilities
