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calorine is a Python package for running and analyzing molecular dynamics (MD) simulations via GPUMD. It also provides functionality for constructing and sampling neuroevolution potential (NEP) models via GPUMD. The full documentation can be found at https://calorine.materialsmodeling.org/.

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PyPI data
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  • Released:
Latest release

2 maintainers

PyPI data
Data sourced directly from PyPI's database.
Avatar for erhart from gravatar.com erhart Avatar for materialsmodeling from gravatar.com materialsmodeling

Credits

Author/Maintainer: The calorine developers team

License

Mozilla Public License Version 2.0

Requires

Python >=3.8

Provides Extra

test documentation additional-features

Tags

chemistry physics scientific

Classifiers

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calorine-3.5.tar.gz (7.1 MB view details)

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