Merge pull request deepchem#3793 from GreatRSingh/dft-dev-2.1

Dft Part - 1 [Current Open Pulls]
GreatRSingh · Jan 22, 2024 · dfbbe5c · dfbbe5c
2 parents bbb24c9 + b8813a7
commit dfbbe5c
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Showing 13 changed files with 1,678 additions and 3 deletions.
diff --git a/deepchem/utils/__init__.py b/deepchem/utils/__init__.py
@@ -141,6 +141,7 @@
     from deepchem.utils.pytorch_utils import TensorNonTensorSeparator
     from deepchem.utils.pytorch_utils import tallqr
     from deepchem.utils.pytorch_utils import to_fortran_order
+    from deepchem.utils.pytorch_utils import get_np_dtype
 
     from deepchem.utils.safeops_utils import safepow
     from deepchem.utils.safeops_utils import safenorm

diff --git a/deepchem/utils/dft_utils/__init__.py b/deepchem/utils/dft_utils/__init__.py
@@ -28,6 +28,15 @@
 
     from deepchem.utils.dft_utils.grid.base_grid import BaseGrid
 
+    from deepchem.utils.dft_utils.grid.radial_grid import RadialGrid
+    from deepchem.utils.dft_utils.grid.radial_grid import get_xw_integration
+    from deepchem.utils.dft_utils.grid.radial_grid import SlicedRadialGrid
+    from deepchem.utils.dft_utils.grid.radial_grid import BaseGridTransform
+    from deepchem.utils.dft_utils.grid.radial_grid import DE2Transformation
+    from deepchem.utils.dft_utils.grid.radial_grid import LogM3Transformation
+    from deepchem.utils.dft_utils.grid.radial_grid import TreutlerM4Transformation
+    from deepchem.utils.dft_utils.grid.radial_grid import get_grid_transform
+
     from deepchem.utils.dft_utils.xc.base_xc import BaseXC
     from deepchem.utils.dft_utils.xc.base_xc import AddBaseXC
     from deepchem.utils.dft_utils.xc.base_xc import MulBaseXC