add option to run unittests of LAMMPS

[laraPPr]

No description provided.

[laraPPr]

When testing with a CUDA build I hit the -Xcudafe --diag_suppress=unrecognized_pragma error again. Now testing again with the patch that I have. But maybe someone else can also try to see if they also hit it?

[laraPPr]

Something wrong now -DENABLE_TESTING=on was set but the ctest were not run will pick up again later

[laraPPr]

At the point that the ctests are run the PYTHONPATH is not proparly set and I'm seeing this error

Traceback (most recent call last):
  File "<string>", line 2, in <module>
ModuleNotFoundError: No module named 'lammps'
ERROR: Could not process Python string: 
import lammps
import lammps.mliap
from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
def create_pickle():
    unified = MLIAPUnifiedLJ(['Ar'])
    unified.pickle('mliap_unified_lj_Ar.pkl')
 (src/PYTHON/python_impl.cpp:290)
Last command: python create_pickle here """
import lammps
import lammps.mliap
from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
def create_pickle():
    unified = MLIAPUnifiedLJ(['Ar'])
    unified.pickle('mliap_unified_lj_Ar.pkl')
"""

[node3904:338290:0:338290] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x7200000077)
==== backtrace (tid: 338290) ====
 0 0x000000000003e6f0 __GI___sigaction()  :0
 1 0x00000000001fe1e6 _PyObject_Call()  /local/vsc40003/easybuild/Python/3.11.5/GCCcore-13.2.0/Python-3.11.5/Objects/call.c:315
 2 0x00000000001fe1e6 _PyVectorcall_FunctionInline()  /local/vsc40003/easybuild/Python/3.11.5/GCCcore-13.2.0/Python-3.11.5/./Include/internal/pycore_call.h:43
 3 0x00000000001fe1e6 PyVectorcall_Function()  /local/vsc40003/easybuild/Python/3.11.5/GCCcore-13.2.0/Python-3.11.5/Objects/call.c:231
 4 0x00000000001fe1e6 _PyObject_Call()  /local/vsc40003/easybuild/Python/3.11.5/GCCcore-13.2.0/Python-3.11.5/Objects/call.c:326
 5 0x0000000001d74096 LAMMPS_NS::PythonImpl::invoke_function()  ???:0
 6 0x0000000001123263 LAMMPS_NS::Input::execute_command()  ???:0
 7 0x0000000001124165 LAMMPS_NS::Input::one()  ???:0
 8 0x0000000001181f6d lammps_command()  ???:0
 9 0x000000000042be7f LAMMPS_NS::MliapUnified_VersusLJMelt_Test::TestBody()  ???:0
10 0x000000000046e5dd testing::internal::HandleExceptionsInMethodIfSupported<testing::Test, void>()  ???:0
11 0x0000000000457cc6 testing::Test::Run()  ???:0
12 0x0000000000457e95 testing::TestInfo::Run()  ???:0
13 0x0000000000457fb2 testing::TestSuite::Run()  ???:0
14 0x0000000000464719 testing::internal::UnitTestImpl::RunAllTests()  ???:0
15 0x00000000004581ab testing::UnitTest::Run()  ???:0
16 0x000000000042b78e main()  ???:0
17 0x0000000000029590 __libc_start_call_main()  ???:0
18 0x0000000000029640 __libc_start_main_alias_2()  :0
19 0x000000000042bcc5 _start()  ???:0
=================================
[node3904:338290] *** Process received signal ***
[node3904:338290] Signal: Segmentation fault (11)
[node3904:338290] Signal code:  (-6)
[node3904:338290] Failing at address: 0x26d9d000052972
[node3904:338290] [ 0] /lib64/libc.so.6(+0x3e6f0)[0x14a1ef43e6f0]
[node3904:338290] [ 1] /apps/gent/RHEL9/zen3-ampere-ib/software/Python/3.11.5-GCCcore-13.2.0/lib/../lib64/libpython3.11.so.1.0(_PyObject_Call+0x16)[0x14a1eef1b1e6]
[node3904:338290] [ 2] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/liblammps.so.0(_ZN9LAMMPS_NS10PythonImpl15invoke_functionEiPc+0x496)[0x14a1f2774096]
[node3904:338290] [ 3] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0xed3)[0x14a1f1b23263]
[node3904:338290] [ 4] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/liblammps.so.0(_ZN9LAMMPS_NS5Input3oneERKNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE+0x85)[0x14a1f1b24165]
[node3904:338290] [ 5] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/liblammps.so.0(lammps_command+0x7d)[0x14a1f1b81f6d]
[node3904:338290] [ 6] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN9LAMMPS_NS30MliapUnified_VersusLJMelt_Test8TestBodyEv+0xef)[0x42be7f]
[node3904:338290] [ 7] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing8internal35HandleExceptionsInMethodIfSupportedINS_4TestEvEET0_PT_MS4_FS3_vEPKc+0x3d)[0x46e5dd]
[node3904:338290] [ 8] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing4Test3RunEv+0xd6)[0x457cc6]
[node3904:338290] [ 9] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing8TestInfo3RunEv+0x195)[0x457e95]
[node3904:338290] [10] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing9TestSuite3RunEv+0xf2)[0x457fb2]
[node3904:338290] [11] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing8internal12UnitTestImpl11RunAllTestsEv+0x439)[0x464719]
[node3904:338290] [12] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_ZN7testing8UnitTest3RunEv+0x6b)[0x4581ab]
[node3904:338290] [13] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(main+0x3e)[0x42b78e]
[node3904:338290] [14] /lib64/libc.so.6(+0x29590)[0x14a1ef429590]
[node3904:338290] [15] /lib64/libc.so.6(__libc_start_main+0x80)[0x14a1ef429640]
[node3904:338290] [16] /tmp/LAMMPS/29Aug2024/foss-2023b-kokkos/easybuild_obj/test_mliappy_unified(_start+0x25)[0x42bcc5]
[node3904:338290] *** End of error message ***

How do I best set the PYTHONPATH for the unittest?

[lorisercole]

When testing with a CUDA build I hit the -Xcudafe --diag_suppress=unrecognized_pragma error again. Now testing again with the patch that I have. But maybe someone else can also try to see if they also hit it?

Yes I also hit this error. It's related to this: lammps/lammps#4052
Citing Axel's comment:

The unittest tree does not support KOKKOS with GPUs anyway so if you want a production binary, you don't need to enable testing and if you want to do testing, you don't need to include KOKKOS with CUDA.
There are currently no plans to add this kind of support to the unittest tree.

[laraPPr]

Closing this since this is covered in #3894