Metadata-Version: 2.4
Name: qe-tools
Version: 3.0.0a3
Project-URL: Home, https://github.com/aiidateam/qe-tools
Project-URL: Source, https://github.com/aiidateam/qe-tools
License: MIT License
        
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License-File: LICENSE
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.10
Requires-Dist: dough==0.4.0
Requires-Dist: glom~=24.11
Requires-Dist: numpy
Requires-Dist: packaging
Requires-Dist: xmlschema
Provides-Extra: aiida
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Provides-Extra: ase
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Provides-Extra: docs
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Provides-Extra: pint
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Provides-Extra: pre-commit
Requires-Dist: mypy~=1.20; extra == 'pre-commit'
Requires-Dist: pre-commit; extra == 'pre-commit'
Provides-Extra: pymatgen
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Description-Content-Type: text/markdown

[![Templated from python-copier](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/mbercx/python-copier/refs/heads/main/docs/img/badge.json)](https://github.com/mbercx/python-copier)

# `qe-tools`

Python tools for working with [Quantum ESPRESSO](https://www.quantum-espresso.org/).

>[!WARNING]
> The `qe-tools` package is being redesigned significantly for the next major release (v3.0).
> Expect the API on `main` to be _very_ unstable until the alpha release, and even then there could be breaking changes.

## 📋 Road map

The basic features we want to offer, in order of priority:

1. Output parsing: see [current design](https://qe-tools.readthedocs.io/en/latest/design/outputs/).
1. Interoperability with other tools ([AiiDA](https://aiida.net/), [`pymatgen`](https://pymatgen.org/), [ASE](https://ase-lib.org/), [MaRDA extractors](https://github.com/marda-alliance/metadata_extractors), ...).
1. Input file parsing / generation / validation.
1. Definitions and explanations of failure modes.
1. (tbd) Error handling approaches.
