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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 3.7+ 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]


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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