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Update model.py
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
1 parent eaf5411 commit 95aef5d

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Lines changed: 3 additions & 8 deletions

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deepmd/tf/model/model.py

Lines changed: 3 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -830,14 +830,11 @@ def deserialize(cls, data: dict, suffix: str = "") -> "Descriptor":
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# For InvarFitting types (ener, dos, property), out_bias can be reshaped and added to bias_atom_e
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# For GeneralFitting types (dipole, polar), out_bias and bias_atom_e have different purposes and shapes
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# and should not be added together
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fitting_type = data["fitting"].get("type", "energy")
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fitting_type = data["fitting"].get("type", "ener")
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if fitting_type in [
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"ener",
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"energy",
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"dos",
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"property",
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"direct_force",
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"direct_force_ener",
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]:
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# For InvarFitting types, use the original logic to reshape and add out_bias to bias_atom_e
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if (
@@ -853,10 +850,8 @@ def deserialize(cls, data: dict, suffix: str = "") -> "Descriptor":
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]["bias_atom_e"] + data["@variables"]["out_bias"].reshape(
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data["fitting"]["@variables"]["bias_atom_e"].shape
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)
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else:
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# For GeneralFitting types (dipole, polar), keep out_bias separate - don't add to bias_atom_e
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# These fitting types have different bias structures that are incompatible
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pass
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# For GeneralFitting types (dipole, polar), keep out_bias separate - don't add to bias_atom_e
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# These fitting types have different bias structures that are incompatible
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fitting = Fitting.deserialize(data.pop("fitting"), suffix=suffix)
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# pass descriptor type embedding to model
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if descriptor.explicit_ntypes:

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