test(qchem): don't require an unconverged structure to leave no geometry #651

Merged

admin merged 1 commits from fix/qchem-invalid-geometry into dev

2026-10-22 23:44:42 +00:00

Author	SHA1	Message	Date
rvnminers-A-and-N	02c0b8d8c8	test(qchem): don't require an unconverged structure to leave no geometry TestARealConformerSetIsOptimised asked that the two atoms put in one place come back unconverged, with an error, and with no geometry. But QchemResult.Geometry is documented as the optimised geometry or the last one reached where the optimisation did not converge, and whether xtb leaves one depends on where it gave up. #637's coverage runs failed on exactly that. The test now asks only that the structure failed and says why.	2026-10-22 20:11:46 +00:00

Author

SHA1

Message

Date

rvnminers-A-and-N

02c0b8d8c8

test(qchem): don't require an unconverged structure to leave no geometry

TestARealConformerSetIsOptimised asked that the two atoms put in one
place come back unconverged, with an error, and with no geometry. But
QchemResult.Geometry is documented as the optimised geometry or the last
one reached where the optimisation did not converge, and whether xtb
leaves one depends on where it gave up. #637's coverage runs failed on
exactly that. The test now asks only that the structure failed and says
why.

2026-10-22 20:11:46 +00:00