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Author:
Franklalalala
License:
The MIT License (MIT)
Copyright (c) 2025 Franklalalala
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and assoc...
Summary:
A repo to calculate the electronic structures of electrolyte molecules.
Latest version:
1.2.0
Required dependencies:
dptb
|
numpy
|
py3dmol
|
pyscf
|
scikit-learn
|
scipy
|
torch
|
tqdm
Optional dependencies:
black
|
flake8
|
isort
|
pytest
|
pytest-cov
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