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Author:
Diogo Valada
Summary:
Variational anharmonic vibrational spectroscopy (DVR, VSCF, VCI) on PySCF potential and dipole surfaces
Latest version:
0.4.0
Required dependencies:
geometric
|
numpy
|
pyscf
|
scipy
Optional dependencies:
build
|
cupy-cuda12x
|
cupy-cuda13x
|
gpu4pyscf-cuda12x
|
gpu4pyscf-cuda13x
|
markdown-it-py
|
mkdocs
|
mkdocs-material
|
mkdocstrings
|
mypy
|
pytest
|
pytest-cov
|
ruff
|
twine
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