Add memory checker support in CMake

If ENABLE_TESTING is ON, you can now use memory checking tools to run the test
suite and check for memory leaks. By default CMake will try to find valgrind in
your path and set some default options.

To customize this behavior use the MEMORYCHECK_COMMAND and
MEMORYCHECK_COMMAND_OPTIONS variables. To run tests with the memory checker,
use the MemCheck action in ctest:

Run entire test suite:

ctest -T MemCheck

Run single test:

ctest -T MemCheck -R TESTNAME

Run test in verbose mode:

ctest -V -T MemCheck -R TESTNAME

cmake/Modules/Testing.cmake

@@ -3,6 +3,26 @@
 ###############################################################################
 option(ENABLE_TESTING "Enable testing" OFF)
 if(ENABLE_TESTING)
+  find_program(VALGRIND_BINARY NAMES valgrind)
+  set(VALGRIND_DEFAULT_OPTIONS "--leak-check=full --show-leak-kinds=all --track-origins=yes")
+
+  if(BUILD_MPI)
+    set(VALGRIND_DEFAULT_OPTIONS "${VALGRIND_DEFAULT_OPTIONS} --suppressions=${LAMMPS_TOOLS_DIR}/valgrind/OpenMP.supp")
+  endif()
+
+  if(BUILD_OMP)
+    set(VALGRIND_DEFAULT_OPTIONS "${VALGRIND_DEFAULT_OPTIONS} --suppressions=${LAMMPS_TOOLS_DIR}/valgrind/OpenMP.supp")
+  endif()
+
+  if(PKG_PYTHON)
+    set(VALGRIND_DEFAULT_OPTIONS "${VALGRIND_DEFAULT_OPTIONS} --suppressions=${LAMMPS_TOOLS_DIR}/valgrind/Python3.supp")
+  endif()
+
+  set(MEMORYCHECK_COMMAND "${VALGRIND_BINARY}" CACHE FILEPATH "Memory Check Command")
+  set(MEMORYCHECK_COMMAND_OPTIONS "${VALGRIND_DEFAULT_OPTIONS}" CACHE STRING "Memory Check Command Options")
+
+  include(CTest)
+
   enable_testing()
   get_filename_component(LAMMPS_UNITTEST_DIR ${LAMMPS_SOURCE_DIR}/../unittest ABSOLUTE)
   get_filename_component(LAMMPS_UNITTEST_BIN ${CMAKE_BINARY_DIR}/unittest ABSOLUTE)

tools/valgrind/OpenMP.supp

@@ -0,0 +1,74 @@
+{
+   OpenMP_cuda_init_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:calloc
+   fun:_dlerror_run
+   fun:dlopen*
+   obj:*/lib*/libcuda.so.*
+   obj:*
+   ...
+   fun:call_init.part.0
+   fun:_dl_init
+   obj:/usr/lib*/ld-2.*.so
+}
+{
+   OpenMP_init_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   obj:/usr/lib*/libgomp.so.1*
+   fun:call_init.part.0
+   fun:_dl_init
+}
+{
+   OpenMP_init_part2
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   obj:/usr/lib*/libgomp.so.1*
+   fun:GOMP_parallel
+   ...
+   fun:main
+}
+{
+   OpenMP_init_part3
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   obj:/usr/lib*/libgomp.so.1*
+   fun:omp_set_num_threads
+   ...
+   fun:main
+}
+{
+   OpenMP_init_part4
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   fun:GOMP_parallel
+   ...
+}
+{
+   OpenMP_init_part5
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   obj:/usr/lib*/libgomp.so.1*
+   fun:omp_set_num_threads
+   ...
+}
+{
+   OpenMP_init_part6
+   Memcheck:Leak
+   match-leak-kinds: possible
+   fun:calloc
+   ...
+   fun:GOMP_parallel
+   ...
+}

tools/valgrind/OpenMPI.supp

@@ -0,0 +1,158 @@
+{
+   OpenMPI_MPI_init1
+   Memcheck:Leak
+   match-leak-kinds: indirect
+   fun:malloc
+   obj:*
+   ...
+   fun:ompi_mpi_init
+   fun:PMPI_Init
+   fun:main
+}
+{
+   OpenMPI_MPI_init2
+   Memcheck:Leak
+   match-leak-kinds: definite
+   fun:malloc
+   ...
+   fun:mca_pml_base_select
+}
+{
+   OpenMPI_MPI_init3
+   Memcheck:Leak
+   match-leak-kinds: indirect
+   fun:malloc
+   ...
+   fun:mca_pml_base_select
+}
+{
+   OpenMPI_MPI_init3
+   Memcheck:Leak
+   match-leak-kinds: definite
+   fun:?alloc
+   ...
+   fun:ompi_mpi_init
+   fun:PMPI_Init
+   fun:main
+}
+{
+   OpenMPI_MPI_init4
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   ...
+   fun:ompi_mpi_init
+   fun:PMPI_Init
+   fun:main
+}
+{
+   OpenMPI_MPI_init5
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   obj:*/libopen-pal.so.*
+   fun:mca_base_framework_components_open
+   fun:mca_base_framework_open
+   ...
+   fun:ompi_mpi_init
+   fun:PMPI_Init
+}
+{
+   OpenMPI_MPI_init6
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   fun:realloc
+   obj:*/libopen-pal.so.*
+   ...
+   fun:opal_progress
+   fun:ompi_mpi_init
+   fun:PMPI_Init
+   fun:main
+}
+{
+   OpenMPI_MPI_init7
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   fun:realloc
+   obj:*/libopen-pal.so.*
+   ...
+   fun:orte_init
+   fun:ompi_mpi_init
+}
+{
+   OpenMPI_MPI_init8
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   ...
+   fun:orte_init
+   fun:ompi_mpi_init
+}
+{
+   OpenMPI_MPI_thread1
+   Memcheck:Leak
+   match-leak-kinds: definite
+   fun:?alloc
+   ...
+   fun:start_thread
+   fun:clone
+}
+{
+   OpenMPI_MPI_thread2
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   ...
+   fun:start_thread
+   fun:clone
+}
+{
+   OpenMPI_comm_init1
+   Memcheck:Leak
+   match-leak-kinds: definite
+   fun:?alloc
+   ...
+   fun:ompi_comm_enable
+   fun:mca_topo_base_cart_create
+   fun:PMPI_Cart_create
+}
+{
+   OpenMPI_comm_init2
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   ...
+   fun:ompi_comm_enable
+   fun:mca_topo_base_cart_create
+   fun:PMPI_Cart_create
+}
+{
+   OpenMPI_comm_init3
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:realloc
+   ...
+   fun:mca_topo_base_comm_select
+   fun:PMPI_Cart_create
+}
+{
+   OpenMPI_comm_init4
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:?alloc
+   ...
+   fun:mca_topo_base_comm_select
+   fun:PMPI_Cart_create
+}
+{
+   OpenMPI_dlopen_strdup1
+   Memcheck:Leak
+   match-leak-kinds: definite
+   fun:malloc
+   fun:strdup
+   obj:*
+   ...
+   fun:dlopen*
+}

tools/valgrind/Python3.supp

@@ -0,0 +1,145 @@
+{
+  Python3_main_1
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  ...
+  fun:_Py_UnixMain
+}
+{
+  Python3_main_2
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyUnicode_New
+  ...
+  fun:_Py_Init_posix
+  ...
+}
+{
+  Python3_main_3
+  Memcheck:Leak
+  match-leak-kinds: possible
+  fun:malloc
+  fun:PyObject_Malloc
+  ...
+  fun:_Py_UnixMain
+  ...
+}
+{
+  Python3_main_4
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyUnicode_New
+  ...
+  fun:PyInit_posix
+  ...
+}
+{
+  Python3_eval_1
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  ...
+  fun:_PyEval_EvalFrameDefault
+}
+{
+  Python3_eval_2
+  Memcheck:Leak
+  match-leak-kinds: possible
+  fun:malloc
+  fun:PyObject_Malloc
+  ...
+  fun:_PyEval_EvalFrameDefault
+}
+{
+  Python3_eval_3
+  Memcheck:Leak
+  match-leak-kinds: possible
+  fun:malloc
+  fun:PyObject_Malloc
+  ...
+  fun:_PyEval_EvalCodeWithName
+  fun:PyEval_EvalCodeEx
+}
+{
+  Python3_call_1
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyCode_New
+  ...
+  fun:_PyCFunction_FastCallKeywords
+}
+{
+  Python3_call_2
+  Memcheck:Leak
+  match-leak-kinds: possible
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyUnicode_New
+  ...
+  fun:_PyMethodDef_RawFastCallKeywords
+  fun:_PyCFunction_FastCallKeywords
+}
+{
+  Python3_call_3
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyBytes_FromStringAndSize
+  ...
+  fun:_PyMethodDef_RawFastCallKeywords
+}
+{
+  Python3_call_4
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:_PyObject_GC_Malloc
+  fun:PyType_GenericAlloc
+  ...
+  fun:_PyMethodDef_RawFastCallKeywords
+  fun:_PyCFunction_FastCallKeywords
+  ...
+}
+{
+  Python3_call_5
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:_PyObject_GC_Malloc
+  fun:PyType_GenericAlloc
+  ...
+  fun:_PyMethodDef_RawFastCallKeywords
+}
+{
+  Python3_tuple_1
+  Memcheck:Leak
+  match-leak-kinds: possible
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:_PyObject_GC_Malloc
+  fun:_PyObject_GC_NewVar
+  fun:PyTuple_New
+  ...
+}
+{
+  Python3_unicode_1
+  Memcheck:Leak
+  match-leak-kinds: reachable
+  fun:malloc
+  fun:PyObject_Malloc
+  fun:PyUnicode_New
+  fun:PyUnicode_FromKindAndData
+  ...
+}