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remove noqa comment in models. Updated setup.py
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@PatReis
PatReis committed Feb 14, 2024
1 parent 5aa0d0a commit fae3029
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Showing 26 changed files with 89 additions and 87 deletions.
6 changes: 3 additions & 3 deletions kgcnn/literature/AttentiveFP/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -60,15 +60,15 @@ def make_model(inputs: list = None,
input_tensor_type: str = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
depthmol: int = None,
depthato: int = None,
dropout: float = None,
attention_args: dict = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_tensor_type: str = None,
output_scaling: dict = None,
output_mlp: dict = None
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6 changes: 3 additions & 3 deletions kgcnn/literature/CGCNN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,7 @@
@update_model_kwargs(model_crystal_default, update_recursive=0, deprecated=["input_embedding", "output_to_tensor"])
def make_crystal_model(inputs: list = None,
input_tensor_type: str = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
cast_disjoint_kwargs: dict = None,
representation: str = None,
Expand All @@ -73,10 +73,10 @@ def make_crystal_model(inputs: list = None,
expand_distance: bool = None,
depth: int = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
gauss_args: dict = None,
node_pooling_args: dict = None,
output_to_tensor: dict = None, # noqa
output_to_tensor: dict = None,
output_mlp: dict = None,
output_embedding: str = None,
output_scaling: dict = None,
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6 changes: 3 additions & 3 deletions kgcnn/literature/CMPNN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
edge_initialize: dict = None,
Expand All @@ -75,12 +75,12 @@ def make_model(name: str = None,
edge_activation: dict = None,
depth: int = None,
dropout: Union[dict, None] = None,
verbose: int = None, # noqa
verbose: int = None,
use_final_gru: bool = True,
pooling_gru: dict = None,
pooling_kwargs: dict = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_tensor_type: str = None,
output_mlp: dict = None,
output_scaling: dict = None
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17 changes: 9 additions & 8 deletions kgcnn/literature/DGIN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,27 +71,27 @@ def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
input_graph_embedding: dict = None,
pooling_args: dict = None,
edge_initialize: dict = None,
edge_dense: dict = None,
node_dense: dict = None, # noqa
node_dense: dict = None,
edge_activation: dict = None,
dropoutDMPNN: dict = None, # noqa
dropoutGIN: dict = None, # noqa
depthDMPNN: int = None, # noqa
depthGIN: int = None, # noqa
dropoutDMPNN: dict = None,
dropoutGIN: dict = None,
depthDMPNN: int = None,
depthGIN: int = None,
gin_args: dict = None,
gin_mlp: dict = None,
last_mlp: dict = None,
verbose: int = None, # noqa
verbose: int = None,
node_pooling_kwargs: dict = None,
use_graph_state: bool = False,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_tensor_type: str = None,
output_mlp: dict = None,
output_scaling: dict = None
Expand Down Expand Up @@ -125,6 +125,7 @@ def make_model(name: str = None,
pooling_args (dict): Dictionary of layer arguments unpacked in :obj:`AggregateLocalEdges` layers.
edge_initialize (dict): Dictionary of layer arguments unpacked in :obj:`Dense` layer for first edge embedding.
edge_dense (dict): Dictionary of layer arguments unpacked in :obj:`Dense` layer for edge embedding.
node_dense (dict): Dictionary of layer arguments unpacked in :obj:`Dense` layer for node embedding.
edge_activation (dict): Edge Activation after skip connection.
depthDMPNN (int): Number of graph embedding units or depth of the DMPNN subnetwork.
depthGIN (int): Number of graph embedding units or depth of the GIN subnetwork.
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6 changes: 3 additions & 3 deletions kgcnn/literature/DMPNN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -63,7 +63,7 @@ def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
input_graph_embedding: dict = None,
Expand All @@ -74,10 +74,10 @@ def make_model(name: str = None,
node_dense: dict = None,
dropout: dict = None,
depth: int = None,
verbose: int = None, # noqa
verbose: int = None,
use_graph_state: bool = False,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_tensor_type: str = None,
output_mlp: dict = None,
output_scaling: dict = None
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8 changes: 4 additions & 4 deletions kgcnn/literature/DimeNetPP/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -59,7 +59,7 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
emb_size: int = None,
out_emb_size: int = None,
Expand All @@ -77,7 +77,7 @@ def make_model(inputs: list = None,
activation: str = None,
extensive: bool = None,
output_init: str = None,
verbose: int = None, # noqa
verbose: int = None,
name: str = None,
output_embedding: str = None,
output_tensor_type: str = None,
Expand Down Expand Up @@ -243,7 +243,7 @@ def set_scale(*args, **kwargs):
def make_crystal_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
emb_size: int = None,
out_emb_size: int = None,
Expand All @@ -261,7 +261,7 @@ def make_crystal_model(inputs: list = None,
activation: str = None,
extensive: bool = None,
output_init: str = None,
verbose: int = None, # noqa
verbose: int = None,
name: str = None,
output_embedding: str = None,
output_tensor_type: str = None,
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6 changes: 3 additions & 3 deletions kgcnn/literature/EGNN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,7 @@ def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
depth: int = None,
Expand All @@ -86,11 +86,11 @@ def make_model(name: str = None,
use_node_attributes: bool = None,
node_mlp_kwargs: dict = None,
use_skip: bool = None,
verbose: int = None, # noqa
verbose: int = None,
node_decoder_kwargs: dict = None,
node_pooling_kwargs: dict = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_tensor_type: str = None,
output_scaling: dict = None
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6 changes: 3 additions & 3 deletions kgcnn/literature/GAT/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
attention_args: dict = None,
Expand All @@ -65,9 +65,9 @@ def make_model(inputs: list = None,
attention_heads_num: int = None,
attention_heads_concat: bool = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None,
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6 changes: 3 additions & 3 deletions kgcnn/literature/GATv2/_make.py
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Expand Up @@ -58,7 +58,7 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
attention_args: dict = None,
Expand All @@ -67,9 +67,9 @@ def make_model(inputs: list = None,
attention_heads_num: int = None,
attention_heads_concat: bool = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None,
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6 changes: 3 additions & 3 deletions kgcnn/literature/GCN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -53,16 +53,16 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
depth: int = None,
gcn_args: dict = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
node_pooling_args: dict = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_tensor_type: str = None,
output_mlp: dict = None,
output_scaling: dict = None):
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10 changes: 5 additions & 5 deletions kgcnn/literature/GIN/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -62,9 +62,9 @@ def make_model(inputs: list = None,
last_mlp: dict = None,
dropout: float = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None,
Expand Down Expand Up @@ -185,7 +185,7 @@ def set_scale(*args, **kwargs):
def make_model_edge(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
depth: int = None,
Expand All @@ -194,9 +194,9 @@ def make_model_edge(inputs: list = None,
last_mlp: dict = None,
dropout: float = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None,
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6 changes: 3 additions & 3 deletions kgcnn/literature/GNNFilm/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,17 +54,17 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
depth: int = None,
dense_relation_kwargs: dict = None,
dense_modulation_kwargs: dict = None,
activation_kwargs: dict = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
node_pooling_kwargs: dict = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_scaling: dict = None,
output_tensor_type: str = None,
output_mlp: dict = None
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6 changes: 3 additions & 3 deletions kgcnn/literature/GraphSAGE/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
node_mlp_args: dict = None,
Expand All @@ -67,10 +67,10 @@ def make_model(inputs: list = None,
use_edge_features: bool = None,
depth: int = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_tensor_type: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None
):
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4 changes: 2 additions & 2 deletions kgcnn/literature/HDNNP2nd/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -206,15 +206,15 @@ def make_model_behler(inputs: list = None,
cast_disjoint_kwargs: dict = None,
node_pooling_args: dict = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
normalize_kwargs: dict = None,
const_normalize_kwargs: dict = None,
g2_kwargs: dict = None,
g4_kwargs: dict = None,
mlp_kwargs: dict = None,
output_embedding: str = None,
use_output_mlp: bool = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None
Expand Down
6 changes: 3 additions & 3 deletions kgcnn/literature/HamNet/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -61,10 +61,10 @@ def make_model(name: str = None,
inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
verbose: int = None, # noqa
verbose: int = None,
message_kwargs: dict = None,
gru_kwargs: dict = None,
fingerprint_kwargs: dict = None,
Expand All @@ -73,7 +73,7 @@ def make_model(name: str = None,
given_coordinates: bool = None,
depth: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_tensor_type: str = None,
output_scaling: dict = None
Expand Down
6 changes: 3 additions & 3 deletions kgcnn/literature/INorp/_make.py
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Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,7 @@
def make_model(inputs: list = None,
input_tensor_type: str = None,
cast_disjoint_kwargs: dict = None,
input_embedding: dict = None, # noqa
input_embedding: dict = None,
input_node_embedding: dict = None,
input_edge_embedding: dict = None,
input_graph_embedding: dict = None,
Expand All @@ -76,9 +76,9 @@ def make_model(inputs: list = None,
pooling_args: dict = None,
use_set2set: dict = None,
name: str = None,
verbose: int = None, # noqa
verbose: int = None,
output_embedding: str = None,
output_to_tensor: bool = None, # noqa
output_to_tensor: bool = None,
output_mlp: dict = None,
output_scaling: dict = None,
output_tensor_type: str = None
Expand Down
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