Schema-based tools and interfaces for Quantum Espresso data.
Project description
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
Installation
You can install the library with pip in a Python 3.6+ environment:
pip install qeschema
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/Al001_relax_bfgs.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()
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.
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