Metadata-Version: 2.1
Name: fragment-qc
Version: 0.4.2
Summary: A Fragmentation Framework
Author-email: Dustin Broderick <broderick.62@osu.edu>, Paige Bowling <bowling.181@osu.edu>
License: Apache-2.0
Project-URL: Homepage, https://john-herbert-group.gitlab.io
Project-URL: Source, https://gitlab.com/john-herbert-group/fragment
Project-URL: Issues, https://gitlab.com/john-herbert-group/fragment/-/issues
Keywords: ab initio,chemistry
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Development Status :: 3 - Alpha
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: conformer-qc>=0.1.0
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Requires-Dist: numpy>=1.21
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Copyright 2018-2024 Fragment Contributors
SPDX-License-Identifier: Apache-2.0
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# Fragme∩t 🔨🪞

Fragme∩t is a framework for fragmentation. The package was designed make it easy to prototype, implement, and benchmark fragmentation methods. The code is currently in a pre-release state so be aware that features and backwards compatibility are subject to change.

## Quick-Start

See the [quick-start](https://john-herbert-group.gitlab.io/fragment/user_guide/getting_started.html) guide for brief example of using Fragme∩t.

## Documentation

👷 The project documentation can be found [here](https://john-herbert-group.gitlab.io/fragment). 

## Publications using Fragme∩t

[Fragment-based calculations of enzymatic thermochemistry require dielectric boundary conditions](https://doi.org/10.1021/acs.jpclett.3c00533). P. E. Bowling, D. R. Broderick, and J. M. Herbert. J. Phys. Chem. Lett. __14__, 3826–3834 (2023).

[Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration](https://doi.org/10.1063/5.0174293).
D. R. Broderick and J. M. Herbert. J. Chem. Phys. __159__, 174801:1–12 (2023)
