Metadata-Version: 2.1
Name: calorine
Version: 1.2
Summary: A Python library for building and sampling NEP models via GPUMD simulations.
Home-page: http://calorine.materialsmodeling.org/
Author: calorine developer group
License: Mozilla Public License 2.0 (MPL 2.0)
Platform: UNKNOWN
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: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.8

calorine
========

**calorine** is a Python library for constructing and sampling neuroevolution potentials (NEPs) via `GPUMD <https://gpumd.zheyongfan.org/>`_.
It provides ASE calculators, IO functions for reading and writing GPUMD input and output files, as well as a Python interface that allows inspection NEP models.
The documentation can be found at https://calorine.materialsmodeling.org/.


