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test(pt): document se_e3_tebd gr output #5536

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Merged
wanghan-iapcm merged 1 commit into from
Jun 17, 2026
Merged

test(pt): document se_e3_tebd gr output #5536

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5 changes: 3 additions & 2 deletions deepmd/dpmodel/descriptor/se_t_tebd.py
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Original file line number Diff line number Diff line change
Expand Up @@ -379,8 +379,9 @@ def call(
descriptor
The descriptor. shape: nf x nloc x (ng x axis_neuron)
gr
The rotationally equivariant and permutationally invariant single particle
representation. shape: nf x nloc x ng x 3
This descriptor returns None. se_e3_tebd contracts the three-body
angular information into a rotationally invariant descriptor and does
not expose a separate equivariant single-particle representation.
g2
The rotationally invariant pair-partical representation.
this descriptor returns None
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15 changes: 5 additions & 10 deletions source/tests/pt_expt/descriptor/test_se_t_tebd.py
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Expand Up @@ -91,23 +91,18 @@ def test_consistency(self, prec) -> None:
self.atype_ext,
self.nlist,
)
# se_t_tebd should return gr and sw, compare only descriptor and sw for now
# TODO: investigate why gr is None
# se_t_tebd contracts three-body angular information into a rotationally
# invariant descriptor, so it does not expose a separate equivariant
# single-particle representation (gr). Compare descriptor and sw here.
assert gr1 is None
assert gr2 is None
np.testing.assert_allclose(
rd1.detach().cpu().numpy(),
rd2,
rtol=rtol,
atol=atol,
err_msg=err_msg,
)
if gr1 is not None and gr2 is not None:
np.testing.assert_allclose(
gr1.detach().cpu().numpy(),
gr2,
rtol=rtol,
atol=atol,
err_msg=err_msg,
)
np.testing.assert_allclose(
sw1.detach().cpu().numpy(),
sw2,
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