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chore(tests): ensure the same result of frame 0 and 1 #4442

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chore(tests): ensure the same result of frame 0 and 1 #4442

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b0520b0
chore(tests): ensure the same result of frame 0 and 1
njzjz Nov 28, 2024
77cf60d
Add None check before np.testing.assert_allclose
njzjz Nov 28, 2024
f8986de
Fix parameter initialization with repeat method
njzjz Nov 28, 2024
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17 changes: 12 additions & 5 deletions source/tests/universal/common/cases/model/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -119,18 +119,18 @@ def test_has_message_passing(self) -> None:
def test_forward(self) -> None:
"""Test forward and forward_lower."""
test_spin = getattr(self, "test_spin", False)
nf = 1
nf = 2
natoms = 5
aprec = (
0
if self.aprec_dict.get("test_forward", None) is None
else self.aprec_dict["test_forward"]
)
rng = np.random.default_rng(GLOBAL_SEED)
coord = 4.0 * rng.random([natoms, 3]).reshape([nf, -1])
atype = np.array([0, 0, 0, 1, 1], dtype=int).reshape([nf, -1])
spin = 0.5 * rng.random([natoms, 3]).reshape([nf, -1])
cell = 6.0 * np.eye(3).reshape([nf, 9])
coord = 4.0 * rng.random([1, natoms, 3]).repeat(nf, 0).reshape([nf, -1])
atype = np.array([[0, 0, 0, 1, 1] * nf], dtype=int).reshape([nf, -1])
spin = 0.5 * rng.random([1, natoms, 3]).repeat(nf, 0).reshape([nf, -1])
cell = 6.0 * np.repeat(np.eye(3)[None, ...], nf, axis=0).reshape([nf, 9])
coord_ext, atype_ext, mapping, nlist = extend_input_and_build_neighbor_list(
coord,
atype,
Expand Down Expand Up @@ -183,6 +183,13 @@ def test_forward(self) -> None:
ret_lower.append(module.forward_lower(**input_dict_lower))

for kk in ret[0]:
# ensure the first frame and the second frame are the same
np.testing.assert_allclose(
ret[0][kk][0],
ret[0][kk][1],
err_msg=f"compare {kk} between frame 0 and 1",
)

subret = []
for rr in ret:
if rr is not None:
Expand Down
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