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Fix tests failing due to changes in dependencies #129

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Fix tests failing due to changes in dependencies #129

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dc5af27
Fix tests failing due to changes in dependencies
fjclark Nov 25, 2025
3aa6b78
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fjclark Jan 9, 2026
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4 changes: 2 additions & 2 deletions smee/tests/convertors/openmm/test_ff.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,7 +57,7 @@ def test_convert_to_openmm_ffxml(tmp_cwd, with_constraints, smiles):
switchDistance=8.0 * openmm.unit.angstrom,
constraints=openmm.app.HBonds if with_constraints else None,
rigidWater=True,
removeCMMotion=False,
removeCMMotion=True,
)
system_from_off = off_ff.create_openmm_system(off_top)

Expand Down Expand Up @@ -114,7 +114,7 @@ def test_convert_to_openmm_ffxml_v_sites(tmp_cwd):
switchDistance=8.0 * openmm.unit.angstrom,
constraints=openmm.app.HBonds,
rigidWater=True,
removeCMMotion=False,
removeCMMotion=True,
)
system_from_off = off_ff.create_openmm_system(off_top)

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5 changes: 5 additions & 0 deletions smee/tests/test_utils.py
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Expand Up @@ -245,6 +245,11 @@ def test_logsumexp(a, b, dim, keepdim):
logsumexp(a.numpy(), dim, b if b is None else b.numpy(), keepdim)
)

# scipy.logsumexp returns shape (1,) for 0-d inputs with keepdim=True
# but we expect shape () for 0-d inputs regardless of keepdim
if a.ndim == 0 and expected.ndim == 1:
expected = expected.squeeze()

assert actual.shape == expected.shape
assert torch.allclose(actual.double(), expected.double())

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