diff --git a/packages/runtime/qchem_test.go b/packages/runtime/qchem_test.go index 7ce962d..f10fe07 100644 --- a/packages/runtime/qchem_test.go +++ b/packages/runtime/qchem_test.go @@ -589,7 +589,10 @@ func TestARealConformerSetIsOptimised(t *testing.T) { t.Errorf("structure %d from SDF and from XYZ:\n%s\n%s", i, rawSDF, rawXYZ) } } - if clash := fromXYZ.Results[3]; clash.Converged || clash.Error == "" || clash.Geometry != "" || fromXYZ.Converged != 3 || fromXYZ.Structures != 4 || *fromXYZ.Lowest != 0 { + // Whether xtb got far enough to leave a last geometry depends on where + // it gave up, and a result may name one when it did not converge, so + // the test asks only that it failed and says why. + if clash := fromXYZ.Results[3]; clash.Converged || clash.Error == "" || fromXYZ.Converged != 3 || fromXYZ.Structures != 4 || *fromXYZ.Lowest != 0 { t.Errorf("two atoms in one place: %s", rawXYZ) }