pyForceFieldConstraints test failed

[sagitter]

Hi all.

Describe the bug
pyForceFieldConstraints test from RDKIT-2022-03.2 is failing in Fedora 37 PowerPC Little Endian (devel branch):

/builddir/build/BUILD/cmake-3.23.0-rc2/Source/CTest/cmCTestRunTest.cxx:1062  24/182 Test  #24: pyForceFieldConstraints ................
/builddir/build/BUILD/cmake-3.23.0-rc2/Source/CTest/cmCTestRunTest.cxx:1065 Testing pyForceFieldConstraints ... 
/builddir/build/BUILD/cmake-3.23.0-rc2/Source/CTest/cmCTestRunTest.cxx:259 ***Failed    1.08 sec
/builddir/build/BUILD/cmake-3.23.0-rc2/Source/CTest/cmCTestRunTest.cxx:263 /builddir/build/BUILD/rdkit-Release_2022_03_2/Code/ForceField/Wrap/testConstraints.py:281: DeprecationWarning: Please use assertEqual instead.
  self.assertEquals(int(angle), 10)  #(int(angle) == 10)
...[13:55:19] Warning: molecule is tagged as 3D, but all Z coords are zero
[13:55:19] Molecule does not have explicit Hs. Consider calling AddHs()
[13:55:19] 
****
Invariant Violation
bad direction in linearSearch
Violation occurred on line 240 in file /builddir/build/BUILD/rdkit-Release_2022_03_2/Code/Numerics/Optimizer/BFGSOpt.h
Failed Expression: status >= 0
****
......[13:55:19] Warning: molecule is tagged as 3D, but all Z coords are zero
[13:55:19] Molecule does not have explicit Hs. Consider calling AddHs()
[13:55:19] 
****
Invariant Violation
bad direction in linearSearch
Violation occurred on line 240 in file /builddir/build/BUILD/rdkit-Release_2022_03_2/Code/Numerics/Optimizer/BFGSOpt.h
Failed Expression: status >= 0
****
..F
======================================================================
FAIL: testUFFTorsionConstraints (__main__.TestCase)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/builddir/build/BUILD/rdkit-Release_2022_03_2/Code/ForceField/Wrap/testConstraints.py", line 197, in testUFFTorsionConstraints
    self.assertTrue(int(dihedral) == -10)
AssertionError: False is not true
----------------------------------------------------------------------
Ran 12 tests in 0.680s
FAILED (failures=1)
/builddir/build/BUILD/cmake-3.23.0-rc2/Source/cmCTest.cxx:306    Current_Time: May 01 13:55 UTC
/builddir/build/BUILD/cmake-3.23.0-rc2/Source/CTest/cmCTestMultiProcessHandler.cxx:167 test 25

To Reproduce
CMake command:

+ /usr/bin/cmake -S . -B redhat-linux-build -DCMAKE_C_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_CXX_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_Fortran_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON -DCMAKE_INSTALL_DO_STRIP:BOOL=OFF -DCMAKE_INSTALL_PREFIX:PATH=/usr -DINCLUDE_INSTALL_DIR:PATH=/usr/include -DLIB_INSTALL_DIR:PATH=/usr/lib64 -DSYSCONF_INSTALL_DIR:PATH=/etc -DSHARE_INSTALL_PREFIX:PATH=/usr/share -DLIB_SUFFIX=64 -DBUILD_SHARED_LIBS:BOOL=ON -D RDK_INSTALL_INTREE=OFF -D CMAKE_BUILD_TYPE=Release -D CMAKE_SKIP_RPATH:BOOL=ON -D RDK_BUILD_INCHI_SUPPORT:BOOL=ON -D RDK_BUILD_THREADSAFE_SSS:BOOL=OFF -D RDK_BUILD_CAIRO_SUPPORT:BOOL=ON -D RDK_BUILD_DESCRIPTORS3D:BOOL=OFF -D RDK_BUILD_COORDGEN_SUPPORT:BOOL=OFF -D RDK_BUILD_MOLINTERCHANGE_SUPPORT:BOOL=OFF -D RDK_OPTIMIZE_NATIVE:BOOL=OFF -D RDK_BUILD_PGSQL:BOOL=ON -D PostgreSQL_ROOT:PATH=/usr -D PostgreSQL_TYPE_INCLUDE_DIR:PATH=/usr/include/pgsql/server -D RDK_PGSQL_STATIC:BOOL=OFF -D RDK_INSTALL_STATIC_LIBS:BOOL=OFF -D RDK_USE_FLEXBISON:BOOL=OFF -D RDK_TEST_MULTITHREADED:BOOL=ON -D PYTHON_EXECUTABLE:FILEPATH=/usr/bin/python3 -D RDK_BOOST_PYTHON3_NAME=python310 -D CATCH_DIR:FILEPATH=/usr/include/catch2 -D RDK_USE_URF:BOOL=OFF -D RDK_INSTALL_COMIC_FONTS:BOOL=OFF -D RDK_BUILD_SWIG_JAVA_WRAPPER:BOOL=OFF -D RDK_BUILD_SWIG_WRAPPERS=OFF

Configuration (please complete the following information):

• RDKit version: 2022-03-2
• OS: Fedora 37 PowerPC Little Endian (devel branch)
• Python version (if relevant): 3.10.4
• Swig 4.0.2

Additional context
Full build log: https://kojipkgs.fedoraproject.org//work/tasks/1620/86491620/build.log
More tests are failing in other architectures, like in Fedora i686 but none in Fedora x86_64. Are always Python tests.

[ptosco]

@sagitter Thanks for reporting this, I'll try and take a look at that failing test and see what's going on.