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Update deepmd/pt/utils/nlist.py
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Co-authored-by: Duo <50307526+iProzd@users.noreply.github.com>
Signed-off-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
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wanghan-iapcm and iProzd committed Aug 12, 2024
1 parent c6ff145 commit ae93e0c
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions deepmd/pt/utils/nlist.py
Original file line number Diff line number Diff line change
Expand Up @@ -132,13 +132,13 @@ def build_neighbor_list(


def _trim_mask_distinguish_nlist(
is_vir_cntl,
atype_neig,
rr,
nlist,
rcut,
sel,
distinguish_types,
is_vir_cntl: torch.Tensor,
atype_neig: torch.Tensor,
rr: torch.Tensor,
nlist: torch.Tensor,
rcut: float,
sel: List[int],
distinguish_types: bool,
):
"""Trim the size of nlist, mask if any central atom is virtual, distinguish types if necessary."""
nsel = sum(sel)
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