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Author:
Adam Abbott, Ian Beck
License:
BSD-3-Clause
Summary:
Automated Construction of Machine Learning Models of Molecular Potential Energy Surfaces.
Latest version:
1.0.0
Required dependencies:
cclib
|
gpy
|
hyperopt
|
joblib
|
numpy
|
pandas
|
qcelemental
|
qcengine
|
scikit-learn
|
torch
Optional dependencies:
numpydoc
|
pytest-cov
|
sphinx
|
sphinx-book-theme
|
sphinx-copybutton
|
sphinxcontrib-napoleon
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