Openbabel 2.3.2 testsuite fails on AArch64 (64-bit ARM) under Fedora and Ubuntu distributions:
The following tests FAILED:
10 - rotor_Test (Failed)
23 - inchiSteffen_PubChem.smi_Test (Timeout)
54 - pytest_sym (Timeout)
I looked into rotor test and it looks like issue is in OBRotor::CalcTorsion method. I added bunch of std::cout calls there and compared results with x86-64:
AArch64 x86-64 1: 1: 1: _torsion[0] = 6 1: _torsion[0] = 6 1: _torsion[1] = 9 1: _torsion[1] = 9 1: _torsion[2] = 12 1: _torsion[2] = 12 1: _torsion[3] = 15 1: _torsion[3] = 15 1: 1: 1: v1x = -1.31002 1: v1x = -1.31002 1: v1y = -0.796717 1: v1y = -0.796717 1: v1z = -0.034437 1: v1z = -0.034437 1: v2x = -1.21398 1: v2x = -1.21398 1: v2y = 0.93634 1: v2y = 0.93634 1: v2z = 0.043099 1: v2z = 0.043099 1: v3x = 0.440074 1: v3x = 0.440074 1: v3y = 1.46771 1: v3y = 1.46771 1: v3z = 0.0653222 1: v3z = 0.0653222 1: 1: 1: c1x = -0.00209297 1: c1x = -0.00209297 1: c2x = -0.00209297 1: c2x = -0.00209297 1: c1y = 0.0982663 1: c1y = 0.0982663 1: c2y = 0.0982663 1: c2y = 0.0982663 1: c1z = -2.19382 1: c1z = -2.19382 1: c2z = -2.19382 1: c2z = -2.19382 1: c3x = -1.18684e-16 1: c3x = 6.66134e-16 1: c3y = 1.0024e-16 1: c3y = -4.70977e-16 1: c3z = 4.61789e-18 1: c3z = -2.17654e-17 1: 1: 1: c1mag = 4.82251 1: c1mag = 4.82251 1: c2mag = 4.82251 1: c2mag = 4.82251 1: costheta = 1 1: costheta = 1 1: ang = -0.000447214 1: ang = 0.000447214 1: 1: 1: -0.000447214 1: 0.000447214
Same set of tests fail on PPC64 but I did not checked is it same issue.