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[pre-commit.ci] auto fixes from pre-commit.com hooks
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Lines changed: 4 additions & 5 deletions

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deepmd/pt/modifier/dipole_charge.py

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -44,7 +44,6 @@ class DipoleChargeModifier(BaseModifier):
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Splitting parameter of the Ewald sum. Unit: A^{-1}
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"""
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47-
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def __init__(
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self,
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model_name: str | None,
@@ -224,7 +223,9 @@ def forward(
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chunk_charge = torch.split(
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extended_charge.reshape(nframes, -1), self.dp_batch_size, dim=0
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)
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for _coord, _box, _charge in zip(chunk_coord, chunk_box, chunk_charge, strict=True):
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for _coord, _box, _charge in zip(
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chunk_coord, chunk_box, chunk_charge, strict=True
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):
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self.er(
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_coord,
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_box,
@@ -244,9 +245,7 @@ def forward(
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tot_v = calc_grads(tot_e, input_box)
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tot_v = torch.reshape(tot_v, (nframes, 3, 3))
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# nframe, 3, 3
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tot_v = -torch.matmul(
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tot_v.transpose(2, 1), input_box.reshape(nframes, 3, 3)
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)
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tot_v = -torch.matmul(tot_v.transpose(2, 1), input_box.reshape(nframes, 3, 3))
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modifier_pred["energy"] = tot_e
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modifier_pred["force"] = tot_f

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