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fix rcut in hybrid model compression #1663

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Merged
wanghan-iapcm merged 2 commits into from
Apr 29, 2022
Merged

fix rcut in hybrid model compression #1663

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4f9d648
fix rcut in hybrid model compression
njzjz Apr 28, 2022
9bc964d
fix se_r attr
njzjz Apr 28, 2022
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34 changes: 9 additions & 25 deletions deepmd/utils/tabulate.py
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Original file line number Diff line number Diff line change
Expand Up @@ -84,40 +84,24 @@ def __init__(self,
self.sub_sess = tf.Session(graph = self.sub_graph)

if isinstance(self.descrpt, deepmd.descriptor.DescrptSeR):
try:
self.sel_a = self.graph.get_operation_by_name('ProdEnvMatR').get_attr('sel')
self.prod_env_mat_op = self.graph.get_operation_by_name ('ProdEnvMatR')
except KeyError:
self.sel_a = self.graph.get_operation_by_name('DescrptSeR').get_attr('sel')
self.prod_env_mat_op = self.graph.get_operation_by_name ('DescrptSeR')
self.sel_a = self.descrpt.sel_r
self.rcut = self.descrpt.rcut
self.rcut_smth = self.descrpt.rcut_smth
elif isinstance(self.descrpt, deepmd.descriptor.DescrptSeA):
try:
self.sel_a = self.graph.get_operation_by_name('ProdEnvMatA').get_attr('sel_a')
self.prod_env_mat_op = self.graph.get_operation_by_name ('ProdEnvMatA')
except KeyError:
self.sel_a = self.graph.get_operation_by_name('DescrptSeA').get_attr('sel_a')
self.prod_env_mat_op = self.graph.get_operation_by_name ('DescrptSeA')
self.sel_a = self.descrpt.sel_a
self.rcut = self.descrpt.rcut_r
self.rcut_smth = self.descrpt.rcut_r_smth
elif isinstance(self.descrpt, deepmd.descriptor.DescrptSeT):
try:
self.sel_a = self.graph.get_operation_by_name('ProdEnvMatA').get_attr('sel_a')
self.prod_env_mat_op = self.graph.get_operation_by_name ('ProdEnvMatA')
except KeyError:
self.sel_a = self.graph.get_operation_by_name('DescrptSeA').get_attr('sel_a')
self.prod_env_mat_op = self.graph.get_operation_by_name ('DescrptSeA')
self.sel_a = self.descrpt.sel_a
self.rcut = self.descrpt.rcut_r
self.rcut_smth = self.descrpt.rcut_r_smth
else:
raise RuntimeError("Unsupported descriptor")

self.davg = get_tensor_by_name_from_graph(self.graph, f'descrpt_attr{self.suffix}/t_avg')
self.dstd = get_tensor_by_name_from_graph(self.graph, f'descrpt_attr{self.suffix}/t_std')
self.ntypes = get_tensor_by_name_from_graph(self.graph, 'descrpt_attr/ntypes')

if isinstance(self.descrpt, deepmd.descriptor.DescrptSeR):
self.rcut = self.prod_env_mat_op.get_attr('rcut')
self.rcut_smth = self.prod_env_mat_op.get_attr('rcut_smth')
else:
self.rcut = self.prod_env_mat_op.get_attr('rcut_r')
self.rcut_smth = self.prod_env_mat_op.get_attr('rcut_r_smth')

self.embedding_net_nodes = get_embedding_net_nodes_from_graph_def(self.graph_def, suffix=self.suffix)

# move it to the descriptor class
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