Merge pull request #162 from MolSSI-MDI/plugins

Fix bug when compiling without plugin support

.github/workflows/ci.yml

@@ -27,6 +27,7 @@ jobs:
       matrix:
         platform: [ ubuntu-latest, macos-latest ]
         mpilib: [null, mpich, openmpi]
+        plugins: [OFF, ON]
 
     # The type of runner that the job will run on
     runs-on: ${{ matrix.platform }}
@@ -47,9 +48,15 @@ jobs:
           touch env.source
 
           # Set MDI_TESTS, which defines which tests will be performed for this job
-          [ "${{ matrix.mpilib }}" == "" ] && echo 'export MDI_TESTS="not mpi"' >> env.source
-          [ "${{ matrix.mpilib }}" != "" ] && [ "${{ matrix.platform }}" == "macos-latest" ] && echo 'export MDI_TESTS="not mpi and not py_plug and not py_cxx_plug"' >> env.source
+          export MDI_TESTS_TEMP=""
+          [ "${{ matrix.mpilib }}" == "" ] && export MDI_TESTS_TEMP="not mpi"
+          [ "${{ matrix.mpilib }}" != "" ] && [ "${{ matrix.platform }}" == "macos-latest" ] && export MDI_TESTS_TEMP="not mpi and not py_plug and not py_cxx_plug"
+
+          # Ensure that plugins tests are not run if plugins are not enabled
+          [ "${{ matrix.plugins }}" == "OFF" ] && [ "${MDI_TESTS_TEMP}" == "" ] && export MDI_TESTS_TEMP="not plug"
+          [ "${{ matrix.plugins }}" == "OFF" ] && [ "${MDI_TESTS_TEMP}" != "" ] && export MDI_TESTS_TEMP="${MDI_TESTS_TEMP} and not plug"
 
+          echo "export MDI_TESTS=\"${MDI_TESTS_TEMP}\"" >> env.source
           cat env.source
 
       # Only custom build python on ubuntu
@@ -139,7 +146,7 @@ jobs:
         run: |
           source env.source
           brew uninstall --ignore-dependencies gcc || true
-          brew install gcc || brew link --overwrite python@3.10
+          brew install gcc || brew link --overwrite python@3.12
 
       - name: Install MPICH (MacOS)
         if: matrix.platform == 'macos-latest' && matrix.mpilib == 'mpich'
@@ -153,10 +160,18 @@ jobs:
           source env.source
           brew install openmpi
 
+      - name: Create and activate a virtual environment (MacOS)
+        if: matrix.platform == 'macos-latest'
+        run: |
+          python3 -m venv venv
+          cat venv/bin/activate >> env.source
+          source env.source
+
       - name: Install Pip dependencies (MacOS)
         if: matrix.platform == 'macos-latest'
         run: |
           source env.source
+          source venv/bin/activate
           python3 -m pip install --upgrade pip
           [ ! "${{ matrix.mpilib }}" == "" ] && python3 -m pip install mpi4py
           python3 -m pip install numpy
@@ -181,7 +196,7 @@ jobs:
           export FC=gfortran
           export CMAKE_COVERAGE_FLAGS=""
           [ "${{ matrix.platform }}" == "ubuntu-latest" ] && export CMAKE_COVERAGE_FLAGS="-O0 -coverage"
-          cmake -Dtest_codes=ON -DCMAKE_INSTALL_PREFIX=./install -DCMAKE_C_FLAGS="$CMAKE_COVERAGE_FLAGS" -DCMAKE_CXX_FLAGS="$CMAKE_COVERAGE_FLAGS" -DCMAKE_Fortran_FLAGS="$CMAKE_COVERAGE_FLAGS" ..
+          cmake -Dtest_codes=ON -Dplugins=${{ matrix.plugins }} -DCMAKE_INSTALL_PREFIX=./install -DCMAKE_C_FLAGS="$CMAKE_COVERAGE_FLAGS" -DCMAKE_CXX_FLAGS="$CMAKE_COVERAGE_FLAGS" -DCMAKE_Fortran_FLAGS="$CMAKE_COVERAGE_FLAGS" ..
           make VERBOSE=1
           make install
           ls

MDI_Library/mdi.c

@@ -2220,6 +2220,7 @@ int MDI_Set_Execute_Command_Func(int (*generic_command)(const char*, MDI_Comm, v
  *                   Function pointer to the generic execute_command function
  */
 int MDI_Set_execute_command_func(int (*generic_command)(const char*, MDI_Comm, void*), void* class_object) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2252,10 +2253,15 @@ int MDI_Set_execute_command_func(int (*generic_command)(const char*, MDI_Comm, v
   }
 
   return 0;
+#else
+  mdi_error("MDI_Set_execute_command_func was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
 int MDI_Set_plugin_state(void* state) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
   ret = mdi_debug("[MDI:MDI_Set_plugin_state] Start\n");
   if ( ret != 0 ) {
@@ -2270,6 +2276,10 @@ int MDI_Set_plugin_state(void* state) {
   }
 
   return library_set_state(state);
+#else
+  mdi_error("MDI_Set_plugin_state was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2279,7 +2289,12 @@ int MDI_Set_plugin_state(void* state) {
  *
  */
 int MDI_Set_plugin_state_internal(void* state) {
+#if _MDI_PLUGIN_SUPPORT == 1
   return library_set_state(state);
+#else
+  mdi_error("MDI_Set_plugin_state_internal was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2314,6 +2329,7 @@ int MDI_Get_Current_Code() {
  *
  */
 int MDI_Plugin_get_argc(int* argc_ptr) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2328,13 +2344,18 @@ int MDI_Plugin_get_argc(int* argc_ptr) {
   }
   *argc_ptr = *this_code->plugin_argc_ptr;
   return 0;
+#else
+  mdi_error("MDI_Plugin_get_argc was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
 /*! \brief Get plugin_argv
  *
  */
 int MDI_Plugin_get_argv(char*** argv_ptr) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2349,13 +2370,18 @@ int MDI_Plugin_get_argv(char*** argv_ptr) {
   }
   *argv_ptr = *this_code->plugin_argv_ptr;
   return 0;
+#else
+  mdi_error("MDI_Plugin_get_argv was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
 /*! \brief Get plugin_unedited_options
  *
  */
 int MDI_Plugin_get_args(char** args_ptr) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2370,13 +2396,18 @@ int MDI_Plugin_get_args(char** args_ptr) {
   }
   *args_ptr = *this_code->plugin_unedited_options_ptr;
   return 0;
+#else
+  mdi_error("MDI_Plugin_get_args was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
 /*! \brief Get a specific element from plugin_argv
  *
  */
 int MDI_Plugin_get_arg(int index, char** arg_ptr) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2399,16 +2430,25 @@ int MDI_Plugin_get_arg(int index, char** arg_ptr) {
   }
   *arg_ptr = (*this_code->plugin_argv_ptr)[index];
   return 0;
+#else
+  mdi_error("MDI_Plugin_get_arg was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
 /*! \brief Get the Python plugin MPI communicator
  *
  */
 int MDI_Get_python_plugin_mpi_world_ptr(void** python_plugin_mpi_world_ptr_ptr, void* state_in) {
+#if _MDI_PLUGIN_SUPPORT == 1
   plugin_shared_state* this_state = (plugin_shared_state*) state_in;
   *python_plugin_mpi_world_ptr_ptr = this_state->mpi_comm_ptr;
   return 0;
+#else
+  mdi_error("MDI_Get_python_plugin_mpi_world_ptr was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2587,6 +2627,7 @@ int MDI_Set_Mpi4py_Barrier_Callback(int (*mpi4py_barrier)(int)) {
  *                   Function pointer to the launch_plugin callback
  */
 int MDI_Set_Launch_Plugin_Callback(int (*launch_plugin)(void*, void*, void*, int)) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2597,6 +2638,11 @@ int MDI_Set_Launch_Plugin_Callback(int (*launch_plugin)(void*, void*, void*, int
   }
   this_code->py_launch_plugin_callback = launch_plugin;
   return 0;
+#else
+  // This function is automatically called when Python codes call MDI_Init
+  // We don't want to throw an error message here; simply return
+  return 0;
+#endif
 }
 
 
@@ -2608,9 +2654,14 @@ int MDI_Set_Launch_Plugin_Callback(int (*launch_plugin)(void*, void*, void*, int
  *                   Language of the plugin
  */
 int MDI_Set_plugin_language(int language, void* plugin_state) {
+#if _MDI_PLUGIN_SUPPORT == 1
   plugin_shared_state* this_state = (plugin_shared_state*) plugin_state;
   this_state->engine_language = language;
   return 0;
+#else
+  mdi_error("MDI_Set_plugin_language was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2622,6 +2673,7 @@ int MDI_Set_plugin_language(int language, void* plugin_state) {
  *                   Execute command callback
  */
 int MDI_Set_language_execute_command(int (*execute_command)(void*, MDI_Comm, void*)) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2651,6 +2703,10 @@ int MDI_Set_language_execute_command(int (*execute_command)(void*, MDI_Comm, voi
   }
 
   return 0;
+#else
+  mdi_error("MDI_Set_language_execute_command was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2665,6 +2721,7 @@ int MDI_Set_language_execute_command(int (*execute_command)(void*, MDI_Comm, voi
  *                   MDI communicator
  */
 int MDI_Get_language_execute_command(MDI_Execute_command_callback_t* language_execute_command, MDI_Comm comm) {
+#if _MDI_PLUGIN_SUPPORT == 1
   communicator* this_comm;
   int ret = get_communicator(codes.current_key, comm, &this_comm);
   if ( ret != 0 ) {
@@ -2674,6 +2731,10 @@ int MDI_Get_language_execute_command(MDI_Execute_command_callback_t* language_ex
   library_data* libd = (library_data*) this_comm->method_data;
   *language_execute_command = libd->shared_state->execute_command;
   return 0;
+#else
+  mdi_error("MDI_Get_language_execute_command was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2687,6 +2748,7 @@ int MDI_Get_language_execute_command(MDI_Execute_command_callback_t* language_ex
  *                   MDI communicator
  */
 int MDI_Get_language_driver_callback(MDI_Driver_node_callback_f90_t* language_driver_callback) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2697,6 +2759,10 @@ int MDI_Get_language_driver_callback(MDI_Driver_node_callback_f90_t* language_dr
   }
   *language_driver_callback = this_code->driver_callback_f90;
   return 0;
+#else
+  mdi_error("MDI_Get_language_driver_callback was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }
 
 
@@ -2708,6 +2774,7 @@ int MDI_Get_language_driver_callback(MDI_Driver_node_callback_f90_t* language_dr
  *                   Driver callback
  */
 int MDI_Set_language_driver_callback(MDI_Driver_node_callback_f90_t callback) {
+#if _MDI_PLUGIN_SUPPORT == 1
   int ret;
 
   code* this_code;
@@ -2718,4 +2785,8 @@ int MDI_Set_language_driver_callback(MDI_Driver_node_callback_f90_t callback) {
   }
   this_code->driver_callback_f90 = callback;
   return 0;
+#else
+  mdi_error("MDI_Set_language_driver_callback was called, but this build of the MDI Library was built without plugin support.");
+  return 1;
+#endif
 }

tests/MDI_Test_Codes/engine_cxx/engine_cxx.cpp

@@ -33,11 +33,6 @@ int initialize_mdi(MDI_Comm* comm_ptr) {
   // Connect to the driver
   MDI_Accept_communicator(comm_ptr);
 
-  // Create the execute_command pointer
-  int (*generic_command)(const char*, MDI_Comm, void*) = execute_command;
-  void* engine_obj;
-  MDI_Set_execute_command_func(generic_command, engine_obj);
-
   return 0;
 }
 

tests/MDI_Test_Codes/engine_f90/mdi_implementation.f90

@@ -34,6 +34,9 @@ FUNCTION MDI_Plugin_init_engine_f90(plugin_state) bind ( C, name="MDI_Plugin_ini
     CHARACTER(LEN=1024) :: option
     CHARACTER(LEN=1024) :: mdi_options
     LOGICAL :: mdi_options_found
+    PROCEDURE(execute_command), POINTER :: generic_command => null()
+    TYPE(C_PTR)                         :: class_obj
+    generic_command => execute_command
 
     CALL MDI_Set_plugin_state(plugin_state, ierr)
 
@@ -43,6 +46,9 @@ FUNCTION MDI_Plugin_init_engine_f90(plugin_state) bind ( C, name="MDI_Plugin_ini
     ! Perform one-time operations required to establish a connection with the driver
     CALL initialize_mdi()
 
+    ! Set the generic execute_command function
+    CALL MDI_Set_execute_command_func(c_funloc(generic_command), class_obj, ierr)
+
     ! Respond to commands from the driver
     CALL respond_to_commands()
 
@@ -53,10 +59,6 @@ END FUNCTION MDI_Plugin_init_engine_f90
   SUBROUTINE initialize_mdi()
     INTEGER :: ierr, role
 
-    PROCEDURE(execute_command), POINTER :: generic_command => null()
-    TYPE(C_PTR)                         :: class_obj
-    generic_command => execute_command
-
     ! Confirm that the code is being run as an ENGINE
     call MDI_Get_role(role, ierr)
     IF ( role .ne. MDI_ENGINE ) THEN
@@ -80,9 +82,6 @@ SUBROUTINE initialize_mdi()
     ! Connct to the driver
     CALL MDI_Accept_communicator(comm, ierr)
 
-    ! Set the generic execute_command function
-    CALL MDI_Set_execute_command_func(c_funloc(generic_command), class_obj, ierr)
-
   END SUBROUTINE initialize_mdi
 
 

tests/MDI_Test_Codes/engine_py/engine_py.py

@@ -53,7 +53,7 @@ def execute_command(command, comm, self):
 
 class MDIEngine:
 
-    def __init__(self):
+    def __init__(self, is_plugin = False):
         self.exit_flag = False
 
         # MPI variables
@@ -98,7 +98,8 @@ def __init__(self):
         mdi.MDI_Register_Callback("@FORCES",">FORCES")
 
         # Set the generic execute_command function
-        mdi.MDI_Set_Execute_Command_Func(execute_command, self)
+        if is_plugin:
+            mdi.MDI_Set_Execute_Command_Func(execute_command, self)
 
         # Connect to the driver
         self.comm = mdi.MDI_Accept_Communicator()
@@ -117,14 +118,14 @@ def MDI_Plugin_init_engine_py(plugin_state):
 
     mdi.MDI_Set_plugin_state(plugin_state)
 
-    engine = MDIEngine()
+    engine = MDIEngine(is_plugin = True)
     engine.run()
 
 def MDI_Plugin_open_engine_py(plugin_state):
 
     mdi.MDI_Set_plugin_state(plugin_state)
 
-    engine = MDIEngine()
+    engine = MDIEngine(is_plugin = True)
 
 if __name__== "__main__":
     mdi.MDI_Init(sys.argv[2])