PyPI page
Author:
Niklas Hölter
Summary:
GPUMA - Geometry optimization toolkit using Fairchem UMA, ORB-v3 and SevenNet models with Torch-Sim
Latest version:
0.8.1
Required dependencies:
ase
|
fairchem-core
|
hf-xet
|
morfeus-ml
|
nvalchemi-toolkit-ops
|
nvmolkit
|
orb-models
|
pyyaml
|
rdkit
|
scipy
|
sevenn
|
tables
|
torch-sim-atomistic
Optional dependencies:
build
|
mkdocs
|
mkdocs-material
|
mkdocstrings
|
pip-tools
|
pytest
|
ruff
|
twine
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