qeschema 1.5.2
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Description:
qeschema 1.5.2
The 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 3.7+
xmlschema (Python library for processing XML Schema based documents)
Installation
You can install the library with pip in a Python 3.7+ environment:
pip install qeschema
If you need HDF5 utilities and/or the YAML format, install the extra
features using the appropriate command from these alternatives:
pip install qeschema[HDF5]
pip install qeschema[YAML]
pip install qeschema[HDF5,YAML]
Usage
Define you data document using:
>>> import qeschema
>>> pw_document = qeschema.PwDocument()
and then read XML data from a file processed by the corresponding application of
Quantum ESPRESSO suite:
>>> pw_document.read("tests/examples/pw/Si.xml")
Loaded data can be decoded to Python data dictionary or written to JSON or YAML formats:
>>> xml_data = pw_document.to_dict()
>>> json_data = pw_document.to_json()
Authors
Davide Brunato
Pietro Delugas
Giovanni Borghi
Alexandr Fonari
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.
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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