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Author:
Bas van Beek
License:
GNU General Public License v3 or later
Summary:
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Latest version:
0.10.2
Required dependencies:
assertionlib
|
h5py
|
nano-utils
|
noodles
|
numpy
|
pandas
|
plams
|
pyyaml
|
qmflows
|
schema
|
scipy
Optional dependencies:
ase
|
matplotlib
|
nlesc-cat
|
pytest
|
pytest-cov
|
sphinx
|
sphinx-rtd-theme
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