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
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()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.
2 maintainers
Metadata
2 maintainers
Release files for qeschema 1.5.2
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| qeschema-1.5.2.tar.gz | 199.7 kB | Without provenance | Details for qeschema-1.5.2.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
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| qeschema-1.5.2-py3-none-any.whl | Python 3 | none | any | Details for qeschema-1.5.2-py3-none-any.whl |
Total release size: 362.5 kB
Release files / qeschema-1.5.2.tar.gz
| Download URL | qeschema-1.5.2.tar.gz |
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Release files / qeschema-1.5.2-py3-none-any.whl
| Download URL | qeschema-1.5.2-py3-none-any.whl |
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| Size | 162.7 kB |
| Tags | Python 3 |
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