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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).


  • Python 3.7+
  • xmlschema (Python library for processing XML Schema based documents)


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

pip install qeschema


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:


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()


Davide Brunato Pietro Delugas Giovanni Borghi Alexandr Fonari


This software is distributed under the terms of the MIT License. See the file ‘LICENSE’ in the root directory of the present distribution, or

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Files for qeschema, version 1.3.0
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Filename, size qeschema-1.3.0-py3-none-any.whl (127.2 kB) File type Wheel Python version py3 Upload date Hashes View

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