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Author:
DeepModeling
Summary:
A deep learning package for many-body potential energy representation and molecular dynamics
Latest version:
3.2.0
Required dependencies:
array-api-compat
|
array-api-strict
|
dargs
|
einops
|
flax
|
h5py
|
importlib_metadata
|
jax
|
lmdb
|
mendeleev
|
ml_dtypes
|
msgpack
|
numpy
|
nvalchemi-toolkit
|
nvalchemi-toolkit-ops
|
orbax-checkpoint
|
packaging
|
pyyaml
|
scipy
|
tensorflow
|
tensorflow-cpu
|
tensorflow-metal
|
torch
|
typing_extensions
|
wcmatch
Optional dependencies:
ase
|
breathe
|
dargs
|
deepmodeling-sphinx
|
dpdata
|
dpgui
|
e3nn
|
exhale
|
horovod
|
ipi
|
lammps
|
mpi4py
|
mpich
|
myst-nb
|
myst-parser
|
numpydoc
|
nvidia-cublas-cu12
|
nvidia-cuda-nvcc-cu12
|
nvidia-cuda-runtime-cu12
|
nvidia-cudnn-cu12
|
nvidia-cufft-cu12
|
nvidia-curand-cu12
|
nvidia-cusolver-cu12
|
nvidia-cusparse-cu12
|
pygments-lammps
|
pytest
|
pytest-cov
|
pytest-split
|
pytest-sugar
|
pytest-timeout
|
rdkit
|
scikit-learn
|
sphinx
|
sphinx-argparse
|
sphinx-autoapi
|
sphinx-book-theme
|
sphinx-design
|
sphinx-remove-toctrees
|
sphinxcontrib-bibtex
|
sphinxcontrib-moderncmakedomain
|
sphinxcontrib-programoutput
|
tensorflow
|
torch
|
vesin
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