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fix(tf): fix DeepEval degradation for virtual types #3464

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Merged
wanghan-iapcm merged 1 commit into from
Mar 15, 2024
Merged

fix(tf): fix DeepEval degradation for virtual types #3464

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4 changes: 4 additions & 0 deletions deepmd/infer/deep_eval.py
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Original file line number Diff line number Diff line change
Expand Up @@ -242,6 +242,10 @@ def _check_mixed_types(self, atom_types: np.ndarray) -> bool:
atom_types : np.ndarray
The atom types of all frames, in shape nframes * natoms.
"""
if np.count_nonzero(atom_types[0] == -1) > 0:
# assume mixed_types if there are virtual types, even when
# the atom types of all frames are the same
return False
return np.all(np.equal(atom_types, atom_types[0]))

@property
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5 changes: 5 additions & 0 deletions deepmd/tf/infer/deep_eval.py
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Expand Up @@ -489,6 +489,11 @@ def make_natoms_vec(
natoms_vec[1] = natoms
for ii in range(self.ntypes):
natoms_vec[ii + 2] = np.count_nonzero(atom_types[0] == ii)
if np.count_nonzero(atom_types[0] == -1) > 0:
# contains virtual atoms
# energy fitting sums over natoms_vec[2:] instead of reading from natoms_vec[0]
# causing errors for shape mismatch
natoms_vec[2] += np.count_nonzero(atom_types[0] == -1)
return natoms_vec

def eval_typeebd(self) -> np.ndarray:
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