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Update neb record model test
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bennybp committed Mar 20, 2024
1 parent 5aad307 commit 5cd910a
Showing 1 changed file with 4 additions and 6 deletions.
10 changes: 4 additions & 6 deletions qcportal/qcportal/neb/test_record_models.py
Original file line number Diff line number Diff line change
Expand Up @@ -40,13 +40,11 @@ def test_neb_record_model(snowflake: QCATestingSnowflake, includes: Optional[Lis

assert len(record.singlepoints) > 0

# last one is a hessian calculation?
all_sps = list(record.singlepoints.values())
for sps in all_sps[:-1]:
assert len(sps) == len(molecules)
assert all(len(sp) == len(molecules) for sp in record.singlepoints.values())

assert len(all_sps[-1]) == 1
assert all_sps[-1][0].specification.driver == "hessian"
ts_hessian = record.ts_hessian
if ts_hessian is not None:
assert ts_hessian.specification.driver == "hessian"

assert "initial" in record.optimizations
assert "final" in record.optimizations
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