add tests whether simple examples for coupling to the LAMMPS library can run

examples/COUPLE/plugin/CMakeLists.txt

@@ -37,11 +37,11 @@ set(MPI_CXX_SKIP_MPICXX TRUE)
 
 ##########################
 
-add_executable(simple simple.c liblammpsplugin.c)
-target_link_libraries(simple PRIVATE MPI::MPI_C)
-target_compile_definitions(simple PRIVATE LAMMPS_LIB_MPI)
+add_executable(simple-plugin simple.c liblammpsplugin.c)
+target_link_libraries(simple-plugin PRIVATE MPI::MPI_C)
+target_compile_definitions(simple-plugin PRIVATE LAMMPS_LIB_MPI)
 
 # link with -ldl or equivalent for plugin loading; except on Windows
 if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
-   target_link_libraries(simple PRIVATE ${CMAKE_DL_LIBS})
+   target_link_libraries(simple-plugin PRIVATE ${CMAKE_DL_LIBS})
 endif()

examples/COUPLE/plugin/README

@@ -13,7 +13,7 @@ like below.
 
 mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g liblammpsplugin.c
 mpicc -c -O -DLAMMPS_LIB_MPI -Wall -g simple.c
-mpicc simple.o liblammpsplugin.o -ldl -o simpleC
+mpicc simple.o liblammpsplugin.o -ldl -o simple-plugin
 
 or using the provided CMake file with:
 
@@ -36,14 +36,14 @@ cd build-shared
 cmake -D BUILD_MPI=on -D BUILD_SHARED_LIBS=on ../cmake
 make
 
-You then run simpleC on a parallel machine
+You then run simple-plugin on a parallel machine
 on some number of processors Q with 3 arguments:
 
-% mpirun -np Q simpleC P in.lj $HOME/lammps/src/liblammps.so
+% mpirun -np Q simple-plugin P in.lj $HOME/lammps/src/liblammps.so
 
 or
 
-% mpirun -np Q simpleC P in.lj $HOME/lammps/build-shared/liblammps.so
+% mpirun -np Q simple-plugin P in.lj $HOME/lammps/build-shared/liblammps.so
 
 P is the number of procs you want LAMMPS to run on (must be <= Q) and
 in.lj is a LAMMPS input script and the last argument is the path to

examples/COUPLE/simple/CMakeLists.txt

@@ -1,17 +1,44 @@
 cmake_minimum_required(VERSION 3.10)
-project(simple CXX)
 
-set(LAMMPS_SRC_DIRECTORY "" CACHE PATH "Path for lammps source")
-if(NOT LAMMPS_SRC_DIRECTORY STREQUAL "" AND EXISTS ${LAMMPS_SRC_DIRECTORY}/cmake/CMakeLists.txt)
-  option(BUILD_LIB "Build LAMMPS library" ON)
-  add_subdirectory(${LAMMPS_SRC_DIRECTORY}/cmake lammps)
-else()
+# enforce out-of-source build
+if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
+  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
+    "Please remove CMakeCache.txt and CMakeFiles first.")
+endif()
+
+project(couple-simple VERSION 1.0 LANGUAGES C CXX)
+
+# by default, install into $HOME/.local (not /usr/local),
+# so that no root access (and sudo) is needed
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+   set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+# and prints lots of pointless warnings about "unsafe" functions
+if(MSVC)
+  if(CMAKE_C_COMPILER_ID STREQUAL "MSVC")
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
+  endif()
+  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+endif()
+
+find_package(MPI QUIET)
+# do not include the (obsolete) MPI C++ bindings which makes
+# for leaner object files and avoids namespace conflicts
+set(MPI_CXX_SKIP_MPICXX TRUE)
+
+##########################
+
+# build within LAMMPS build system
+if(NOT LAMMPS_SOURCE_DIR)
   find_package(LAMMPS REQUIRED)
 endif()
 
 add_executable(simpleCC simple.cpp)
 target_link_libraries(simpleCC LAMMPS::lammps)
 
-enable_language(C)
 add_executable(simpleC simple.c)
 target_link_libraries(simpleC LAMMPS::lammps)

unittest/c-library/CMakeLists.txt

@@ -71,3 +71,23 @@ add_executable(test_library_mpi test_library_mpi.cpp)
 target_link_libraries(test_library_mpi PRIVATE lammps GTest::GMock)
 target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS})
 add_mpi_test(NAME LibraryMPI NUM_PROCS 4 COMMAND $<TARGET_FILE:test_library_mpi>)
+
+# simple run tests for coupling to the LAMMPS library
+if(BUILD_MPI)
+  if(BUILD_SHARED_LIBS)
+    add_subdirectory(${LAMMPS_DIR}/examples/COUPLE/plugin ${CMAKE_BINARY_DIR}/build-couple)
+    add_test(NAME RunCoupleSimplePlugin
+      COMMAND $<TARGET_FILE:simple-plugin> 1 ${LAMMPS_DIR}/examples/COUPLE/plugin/in.lj $<TARGET_FILE:lammps>)
+    set_tests_properties(RunCoupleSimplePlugin PROPERTIES
+      ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2"
+      PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)")
+  endif()
+  add_subdirectory(${LAMMPS_DIR}/examples/COUPLE/simple ${CMAKE_BINARY_DIR}/build-simple)
+  add_test(NAME RunCoupleSimpleC
+    COMMAND $<TARGET_FILE:simpleC> 1 ${LAMMPS_DIR}/examples/COUPLE/simple/in.lj)
+  add_test(NAME RunCoupleSimpleCC
+    COMMAND $<TARGET_FILE:simpleCC> 1 ${LAMMPS_DIR}/examples/COUPLE/simple/in.lj)
+  set_tests_properties(RunCoupleSimpleC RunCoupleSimpleCC PROPERTIES
+    ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=2"
+    PASS_REGULAR_EXPRESSION "LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]( - Update [0-9]+)?\\)")
+endif()