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Update QHNet.py
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OpenDFT/QHBench/QH9/models/QHNet.py

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@@ -850,14 +850,11 @@ def forward(self, data, keep_blocks=True):
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def build_graph(self, data, max_radius, edge_index=None):
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node_attr = data.atoms.squeeze()
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if edge_index is None:
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radius_edges = radius_graph(data.pos, max_radius, data.batch, max_num_neighbors=data.num_nodes)
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else:
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radius_edges = data.full_edge_index
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radius_edges = radius_graph(data.pos, max_radius, data.batch)
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>>>>>>> 033c4bc760359e5872d6df4f68c905407922c07b
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dst, src = radius_edges
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edge_vec = data.pos[dst.long()] - data.pos[src.long()]

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