qeschema 1.3.0

Requirements

• Python 3.7+

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

Installation

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