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dp&pt: let DPAtomicModel fetch attributes from Fitting #3292

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Feb 19, 2024
Merged

dp&pt: let DPAtomicModel fetch attributes from Fitting #3292

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6 changes: 3 additions & 3 deletions deepmd/dpmodel/atomic_model/dp_atomic_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -146,11 +146,11 @@

def get_dim_fparam(self) -> int:
"""Get the number (dimension) of frame parameters of this atomic model."""
return 0
return self.fitting.get_dim_fparam()

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def get_dim_aparam(self) -> int:
"""Get the number (dimension) of atomic parameters of this atomic model."""
return 0
return self.fitting.get_dim_aparam()

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def get_sel_type(self) -> List[int]:
"""Get the selected atom types of this model.
Expand All @@ -159,7 +159,7 @@
to the result of the model.
If returning an empty list, all atom types are selected.
"""
return []
return self.fitting.get_sel_type()

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def is_aparam_nall(self) -> bool:
"""Check whether the shape of atomic parameters is (nframes, nall, ndim).
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9 changes: 3 additions & 6 deletions deepmd/pt/model/atomic_model/dp_atomic_model.py
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Expand Up @@ -194,14 +194,12 @@ def compute_or_load_stat(
@torch.jit.export
def get_dim_fparam(self) -> int:
"""Get the number (dimension) of frame parameters of this atomic model."""
# TODO: self.fitting_net.get_dim_fparam()
return 0
return self.fitting_net.get_dim_fparam()

@torch.jit.export
def get_dim_aparam(self) -> int:
"""Get the number (dimension) of atomic parameters of this atomic model."""
# TODO: self.fitting_net.get_dim_aparam()
return 0
return self.fitting_net.get_dim_aparam()

@torch.jit.export
def get_sel_type(self) -> List[int]:
Expand All @@ -211,8 +209,7 @@ def get_sel_type(self) -> List[int]:
to the result of the model.
If returning an empty list, all atom types are selected.
"""
# TODO: self.fitting_net.get_sel_type()
return []
return self.fitting_net.get_sel_type()

@torch.jit.export
def is_aparam_nall(self) -> bool:
Expand Down