Tests are failing with Clang 12 on OSX

[awvwgk]

Building UtilsOS fails with Clang 12 on OSX:

-- The C compiler identification is Clang 12.0.1
-- The CXX compiler identification is Clang 12.0.1
...
-- Looking for pthread.h
-- Looking for pthread.h - found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE  
-- Found OpenMP_C: -fopenmp=libomp (found version "5.0") 
-- Found OpenMP: TRUE (found version "5.0") found components: C 
-- Found OpenMP_C: -fopenmp=libomp (found version "5.0") 
-- Found BLAS for use with Eigen3
-- Found GTest locally at: GTest::gtest
-- Found OpenMP_C: -fopenmp=libomp (found version "5.0") 
-- Found OpenMP_CXX: -fopenmp=libomp (found version "5.0") 
-- Found OpenMP: TRUE (found version "5.0")  
-- Doxygen not found - Documentation for UtilsOS will not be built.
-- Configuring done
-- Generating done

The PeriodicSystemTest.MultiplicationWorksMolecular test seems to fail due to different byte orders in an object, which might point to relying on undefined behaviour

[ RUN      ] PeriodicSystemTest.MultiplicationWorksMolecular
$SRC_DIR/src/Utils/Tests/Geometry/PeriodicSystemTest.cpp:544: Failure
Value of: ps
Expected: is equal to 408-byte object <00-00 00-00 00-00 14-40 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 14-40 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 ... 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 80-3F 16-87 12-40 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00>
  Actual: 408-byte object <00-00 00-00 00-00 14-40 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 14-40 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 ... 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 80-3F 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00 00-00> (of type Scine::Utils::PeriodicSystem)
[  FAILED  ] PeriodicSystemTest.MultiplicationWorksMolecular (0 ms)

And the OptimizerTests.DimerTest_4 is failing with

[ RUN      ] OptimizerTests.DimerTest_4

    Number of individual rotations: 146

    Number of gradient calls: 224
$SRC_DIR/src/Utils/Tests/Optimizer/OptimizerTest.cpp:345: Failure
Value of: nCycles < 50
  Actual: false
Expected: true
$SRC_DIR/src/Utils/Tests/Optimizer/OptimizerTest.cpp:346: Failure
The difference between positions[0] and 0.0 is 0.53062654299789092, which exceeds 1.0e-8, where
positions[0] evaluates to -0.53062654299789092,
0.0 evaluates to 0, and
1.0e-8 evaluates to 1e-08.
$SRC_DIR/src/Utils/Tests/Optimizer/OptimizerTest.cpp:347: Failure
The difference between positions[1] and 0.0 is 1.7421974839560161, which exceeds 1.0e-8, where
positions[1] evaluates to -1.7421974839560161,
0.0 evaluates to 0, and
1.0e-8 evaluates to 1e-08.
[  FAILED  ] OptimizerTests.DimerTest_4 (0 ms)

Here is also the test summary

[==========] 665 tests from 98 test suites ran. (5461 ms total)
[  PASSED  ] 663 tests.
[  FAILED  ] 2 tests, listed below:
[  FAILED  ] PeriodicSystemTest.MultiplicationWorksMolecular
[  FAILED  ] OptimizerTests.DimerTest_4

 2 FAILED TESTS

[weymutht]

Thanks a lot for reporting this! We'll have a look at these failures, but unfortunately, there is next to no support we can give on OSX.

[awvwgk]

You might be able to reproduce this on Linux with clang 12 as well.

[weymutht]

We were unsuccessful when trying to reproduce this with clang 12 on Linux (CentOS 7). It might be something specific to OSX, in which case there is little we can do.

[awvwgk]

With release 6.0.0 another test is failing on OSX:

[ RUN      ] SoluteSolventComplexTest.DoesAdditionOfMixedSolventsWork
$SRC_DIR/src/Utils/Tests/Solvation/SoluteSolventComplexTest.cpp:543: Failure
Value of: solventComplex[i][j].size()
Expected: is equal to 3
  Actual: 1 (of type int)
[  FAILED  ] SoluteSolventComplexTest.DoesAdditionOfMixedSolventsWork (1 ms)