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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 3.5+
  • xmlschema (Python library for processing XML Schema based documents)

Installation

You can install the library with pip in a Python 3.5+ 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:

import qeschema
pw_document = qeschema.PwDocument()
>>> 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:

import qeschema
import os
os.chdir('..')
pw_document = qeschema.PwDocument("tests/examples/pw/Al001_relax_bfgs.xml")
>>> xml_data = pw_document.to_dict()
>>> json_data = pw_document.to_json()

Authors

Davide Brunato Pietro Delugas Giovanni Borghi

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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Files for qeschema, version 1.0.0
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