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throw errros if rmin is no less than rmax #3393

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merged 9 commits into from
Mar 5, 2024
Merged

throw errros if rmin is no less than rmax #3393

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80337f7
fix compute_smooth_weight nan output
njzjz Mar 2, 2024
9e55925
dtype
njzjz Mar 2, 2024
4ef1032
Revert "dtype"
njzjz Mar 5, 2024
c765cdb
Revert "fix compute_smooth_weight nan output"
njzjz Mar 5, 2024
d8fefb4
throw erros when rmin is no less than rmax
njzjz Mar 5, 2024
5392fcc
set rcut=2.2 rcut_smth=0.4
njzjz Mar 5, 2024
7afa8d8
fix rcut_smth>rcut
njzjz Mar 5, 2024
fbf3302
Merge branch 'devel' into dpmodel-fix-nan
njzjz Mar 5, 2024
bb64fb6
typo
njzjz Mar 5, 2024
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8 changes: 5 additions & 3 deletions deepmd/dpmodel/utils/env_mat.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,9 +20,11 @@
min_mask = distance <= rmin
max_mask = distance >= rmax
mid_mask = np.logical_not(np.logical_or(min_mask, max_mask))
uu = (distance - rmin) / (rmax - rmin)
vv = uu * uu * uu * (-6.0 * uu * uu + 15.0 * uu - 10.0) + 1.0
return vv * mid_mask + min_mask
with np.errstate(divide="ignore"):
uu = (distance - rmin) / (rmax - rmin)
with np.errstate(invalid="ignore"):
vv = uu * uu * uu * (-6.0 * uu * uu + 15.0 * uu - 10.0) + 1.0
return np.where(mid_mask, vv, min_mask.astype(distance.dtype))

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def _make_env_mat(
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2 changes: 1 addition & 1 deletion deepmd/pt/utils/preprocess.py
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Expand Up @@ -233,7 +233,7 @@
mid_mask = torch.logical_not(torch.logical_or(min_mask, max_mask))
uu = (distance - rmin) / (rmax - rmin)
vv = uu * uu * uu * (-6 * uu * uu + 15 * uu - 10) + 1
return vv * mid_mask + min_mask
return torch.where(mid_mask, vv, min_mask.to(dtype=distance.dtype))

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def make_env_mat(
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