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Fix: ZBL null test #3447

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merged 4 commits into from
Mar 11, 2024
Merged

Fix: ZBL null test #3447

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c409e04
fix: zbl null test
anyangml Mar 11, 2024
6742ae9
Merge branch 'devel' into fix/zbl_null_test
anyangml Mar 11, 2024
a864025
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 11, 2024
9b918c5
Merge branch 'devel' into fix/zbl_null_test
wanghan-iapcm Mar 11, 2024
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2 changes: 1 addition & 1 deletion deepmd/pt/model/atomic_model/linear_atomic_model.py
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Expand Up @@ -486,7 +486,7 @@ def _compute_weight(
dim=-1,
) # handle masked nnei.

sigma = numerator / denominator # nfrmes, nloc
sigma = numerator / torch.clamp(denominator, 1e-20) # nfrmes, nloc
u = (sigma - self.sw_rmin) / (self.sw_rmax - self.sw_rmin)
coef = torch.zeros_like(u)
left_mask = sigma < self.sw_rmin
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1 change: 0 additions & 1 deletion source/tests/pt/model/test_null_input.py
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Expand Up @@ -125,7 +125,6 @@ def setUp(self):
self.model = get_model(model_params).to(env.DEVICE)


@unittest.skip("FAILED at the moment")
class TestEnergyModelZBL(unittest.TestCase, NullTest):
def setUp(self):
model_params = copy.deepcopy(model_zbl)
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