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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).

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.

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qeschema-1.5.1.tar.gz (199.5 kB view hashes)

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qeschema-1.5.1-py3-none-any.whl (160.5 kB view hashes)

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