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Dft 8 final (deepchem#4074)
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* orbconverter and datastruct

* lebedev grid

* multiatoms grid

* truncation rules

* gtoeval pbcintor

* grid

* dfmol del

* dfmol

* cache

* factory

* h5py

* minor format fix

* shift cache

* hamilton cgto

* mol finally and mypy

* formatting

* formatting fix

* minor comment fix
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sudo-rsingh authored Aug 12, 2024
1 parent af5506e commit 3235497
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Showing 56 changed files with 53,133 additions and 13 deletions.
3 changes: 3 additions & 0 deletions deepchem/utils/__init__.py
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from deepchem.utils.misc_utils import MathWarning
from deepchem.utils.misc_utils import Uniquifier
from deepchem.utils.misc_utils import memoize_method
from deepchem.utils.misc_utils import get_option

from deepchem.utils.batch_utils import batch_coulomb_matrix_features

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from deepchem.utils.pytorch_utils import to_fortran_order
from deepchem.utils.pytorch_utils import get_np_dtype
from deepchem.utils.pytorch_utils import unsorted_segment_max
from deepchem.utils.pytorch_utils import estimate_ovlp_rcut
from deepchem.utils.pytorch_utils import get_dtype_memsize

from deepchem.utils.safeops_utils import safepow
from deepchem.utils.safeops_utils import safenorm
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