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Author:
Jonathan Schultz
License:
MIT License
Copyright (c) 2026 The Schultz Lab, North Carolina Central University
Permission is hereby granted, free of charge, to any person obtaining a copy
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Summary:
An open-source frontend for DFT and post-HF quantum chemistry with PySCF
Latest version:
0.10.0
Required dependencies:
ipywidgets
|
jupyter
|
kaleido
|
matplotlib
|
notebook
|
numpy
|
plotly
|
plotlymol
|
py3dmol
|
requests
Optional dependencies:
ase
|
black
|
build
|
cupy-cuda12x
|
cupy-cuda13x
|
cutensor-cu12
|
cutensor-cu13
|
gpu4pyscf-cuda12x
|
gpu4pyscf-cuda13x
|
ipykernel
|
mypy
|
nbmake
|
numba
|
pre-commit
|
pyfock
|
pyscf
|
pyscf-dispersion
|
pyscf-properties
|
pytest
|
pytest-cov
|
pytest-mock
|
pytest-xdist
|
ruff
|
scipy
|
sella
|
types-requests
|
voila
|
xtb
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