Metadata-Version: 2.4
Name: calorine
Version: 3.1
Summary: A Python library for building and sampling NEP models via the GPUMD package
Author: The calorine developers team
Maintainer: The calorine developers team
License-Expression: MPL-2.0
Project-URL: Documentation, https://calorine.materialsmodeling.org
Project-URL: Repository, https://gitlab.com/materials-modeling/calorine/
Keywords: chemistry,physics,scientific
Classifier: Development Status :: 5 - Production/Stable
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.8
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: ase>=3.23.0
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: scikit-learn
Requires-Dist: pandas>=0.23
Dynamic: license-file

calorine
========

.. image:: https://joss.theoj.org/papers/10.21105/joss.06264/status.svg
   :target: https://doi.org/10.21105/joss.06264

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