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 3.6+
xmlschema (Python library for processing XML Schema based documents)

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()

Authors

Davide Brunato Pietro Delugas Giovanni Borghi

License