Metadata-Version: 2.1
Name: atomate2-turbomole
Version: 0.1
Summary: The atomate2-turbomole package is a workflow package for Turbomole
Author-email: David Waroquiers <david.waroquiers@matgenix.com>
License: modified BSD
Keywords: high-throughput,automated,workflow,dft,ab initio,turbomole
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: System Administrators
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pymatgen>=2022.2.10
Requires-Dist: custodian>=2024.3.12
Requires-Dist: jobflow>=0.1.11
Requires-Dist: emmet-core>=0.80.0
Requires-Dist: turbomoleio==1.4.0
Provides-Extra: dev
Requires-Dist: pre-commit>=2.12.1; extra == "dev"
Provides-Extra: tests
Requires-Dist: pytest==8.1.1; extra == "tests"
Requires-Dist: pytest-cov==5.0.0; extra == "tests"
Requires-Dist: pytest-mock==3.14.0; extra == "tests"
Requires-Dist: mongomock==4.1.2; extra == "tests"
Provides-Extra: docs
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_design; extra == "docs"
Requires-Dist: pydata-sphinx-theme; extra == "docs"
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Provides-Extra: docs-erdantic
Requires-Dist: autodoc_pydantic[erdantic]>=2.0.0; extra == "docs-erdantic"

# atomate2-turbomole

Atomate2-turbomole is an add-on package for [atomate2](https://github.com/materialsproject/atomate2).

Atomate2-turbomole is built to work with Turbomole, and is built on top of open source
libraries such as [pymatgen](https://github.com/materialsproject/pymatgen),
[custodian](https://github.com/materialsproject/custodian),
[jobflow](https://github.com/materialsproject/jobflow)
and [turbomoleio](https://github.com/Matgenix/turbomoleio).

## License

This add-on is released under the same license as atomate2, modified BSD, the full text of which can
be found in this repository.
