gianfree / qeschema

Quantum Espresso tools for XML Schema based documents

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/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()

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.