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Author:
None
License:
GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/> Everyone is permitted to copy and distribute verbatim copies of this lic...
Summary:
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically.
Latest version:
1.3.10
Required dependencies:
ase
|
coloredlogs
|
dpdata
|
gaussianrunner
|
lz4
|
numpy
|
openbabel-wheel
|
scikit-learn
|
tqdm
Optional dependencies:
cython
|
fakegaussian
|
pytest-cov
|
pytest-sugar
|
requests
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