change from keras_core to keras 3.0

Author: PatReis

docs/environment.yml

@@ -12,7 +12,7 @@ dependencies:
   - pip>=20.1  # pip is needed as dependency
   - pandoc
   - pip:
-    - keras-core
+    - keras>=3.0.0
     - jinja2==3.0.3
     - numpy
     - tensorflow-cpu

docs/requirements.txt

@@ -1,4 +1,4 @@
-keras-core
+keras>=3.0.0
 sphinx==3.4.3
 sphinx_rtd_theme
 jinja2==3.0.0
@@ -8,7 +8,7 @@ scipy
 matplotlib
 pandas
 scikit-learn
-rdkit-pypi
+rdkit
 pyyaml
 pymatgen
 ase

kgcnn/backend/__init__.py

@@ -1,6 +1,6 @@
 import tree
-from keras_core import KerasTensor
-from keras_core.backend import backend
+from keras import KerasTensor
+from keras.backend import backend
 
 
 def any_symbolic_tensors(args=None, kwargs=None):

kgcnn/initializers/initializers.py

@@ -1,5 +1,5 @@
-import keras_core as ks
-from keras_core import ops
+import keras as ks
+from keras import ops
 
 
 def _compute_fans(shape):

kgcnn/io/loader.py

@@ -1,4 +1,4 @@
-import keras_core as ks
+import keras as ks
 import numpy as np
 import tensorflow as tf
 

kgcnn/layers/activ.py

@@ -1,5 +1,5 @@
 import numpy as np
-import keras_core as ks
+import keras as ks
 # import keras_core.saving
 
 

kgcnn/layers/aggr.py

@@ -1,7 +1,7 @@
-import keras_core as ks
+import keras as ks
 # import keras_core.saving
-from keras_core.layers import Layer
-from keras_core import ops
+from keras.layers import Layer
+from keras import ops
 from kgcnn.ops.scatter import (
     scatter_reduce_min, scatter_reduce_mean, scatter_reduce_max, scatter_reduce_sum, scatter_reduce_softmax)
 from kgcnn import __indices_axis__ as global_axis_indices

kgcnn/layers/attention.py

@@ -1,8 +1,8 @@
 # import keras_core as ks
 from kgcnn.layers.gather import GatherNodesIngoing, GatherNodesOutgoing
-from keras_core.layers import Dense, Concatenate, Activation, Average, Layer
+from keras.layers import Dense, Concatenate, Activation, Average, Layer
 from kgcnn.layers.aggr import AggregateLocalEdgesAttention
-from keras_core import ops
+from keras import ops
 
 
 class AttentionHeadGAT(Layer):  # noqa

kgcnn/layers/casting.py

@@ -1,6 +1,6 @@
-import keras_core as ks
-from keras_core.layers import Layer
-from keras_core import ops
+import keras as ks
+from keras.layers import Layer
+from keras import ops
 from kgcnn.ops.core import repeat_static_length, decompose_ragged_tensor
 from kgcnn.ops.scatter import scatter_reduce_sum
 from kgcnn import __indices_axis__ as global_axis_indices

kgcnn/layers/conv.py

@@ -1,7 +1,7 @@
-from keras_core.layers import Layer, Dense, Activation, Add, Multiply
+from keras.layers import Layer, Dense, Activation, Add, Multiply
 from kgcnn.layers.aggr import AggregateWeightedLocalEdges, AggregateLocalEdges
 from kgcnn.layers.gather import GatherNodesOutgoing
-from keras_core import ops
+from keras import ops
 from kgcnn.ops.activ import shifted_softplus