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Update sevennet_e0.py
1 parent bfb2d30 commit c1c4234

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Lines changed: 6 additions & 2 deletions

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deepmd/pt/model/model/sevennet_e0.py

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -419,7 +419,7 @@ def _init_sevennet_model(self):
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KEY.CUEQUIVARIANCE_CONFIG: self.params["cuequivariance_config"],
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}
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print(f"config_dict: {config_dict}")
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# print(f"config_dict: {config_dict}")
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self.sevennet_model = build_E3_equivariant_model(config_dict)
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# set batch mode
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self.sevennet_model.set_is_batch_data(True)
@@ -588,6 +588,10 @@ def compute_or_load_stat(self, sampled_func, stat_file_path: Optional[DPPath] =
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# sample_data = sampled_func() if callable(sampled_func) else sampled_func
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# if len(sample_data) > 0 and "force" in sample_data[0]:
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# keys_to_compute.append("force")
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if stat_file_path is not None and self.type_map is not None:
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# descriptors and fitting net with different type_map
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# should not share the same parameters
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stat_file_path /= " ".join(self.type_map)
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bias_out, std_out = compute_output_stats(
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sampled_func,
@@ -597,7 +601,7 @@ def compute_or_load_stat(self, sampled_func, stat_file_path: Optional[DPPath] =
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rcond=None,
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preset_bias=self.preset_out_bias,
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)
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print("bias_out", bias_out)
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# print("bias_out", bias_out)
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# print("std_out", std_out)
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# Set energy bias (e0) - this is the only bias correction we apply
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if "energy" in bias_out:

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