piwheels

mbGDML

Create, use, and analyze machine learning potentials within the many-body expansion framework

Installation

In a virtualenv (see these instructions if you need to create one):

pip3 install mbgdml

Dependencies

• psutil
• pytest
• bayesian-optimization
• matplotlib
• cclib
• numpy
• scipy
• pandas
• pydantic
• ray
• ase
• qcelemental

Releases

Version	Released	Bookworm Python 3.11	Trixie Python 3.13	Files
0.1.1	2023-07-13
mbGDML-0.1.1-py3-none-any.whl (154 KB)
0.1.0	2023-04-21
mbGDML-0.1.0-py3-none-any.whl (153 KB)
0.0.4	2022-12-12
mbGDML-0.0.4-py3-none-any.whl (129 KB)
0.0.3	2022-07-26
mbGDML-0.0.3-py3-none-any.whl (121 KB)
0.0.2	2022-06-08
mbGDML-0.0.2-py3-none-any.whl (103 KB)

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