Merge branch 'mdi_update' into mdi-tweak

cmake/Modules/Packages/MDI.cmake

@@ -11,8 +11,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.9.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "705ddb6b0018a542d39f17cc45c67bd9" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.10.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "1c203b7fd462d9934834f643f09f3c06" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)

lib/mdi/Install.py

@@ -37,7 +37,7 @@ url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.4.9' : '705ddb6b0018a542d39f17cc45c67bd9', \
+              '1.4.10' : '1c203b7fd462d9934834f643f09f3c06', \
               }
 
 # print error message or help

src/MDI/library_mdi.cpp

@@ -48,16 +48,16 @@ command-line argument, which must be provided by the MDI driver.
  * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
  * \return 0 on no error. */
 
-int MDI_Plugin_init_lammps()
+int MDI_Plugin_init_lammps(void* plugin_state)
 {
   // initialize MDI
 
   int mdi_argc;
   char **mdi_argv;
 
+  if (MDI_Set_plugin_state(plugin_state)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // get the MPI intra-communicator for this code
 

src/MDI/library_mdi.h

@@ -20,6 +20,6 @@
 #include <mdi.h>
 
 extern "C" {
-int MDI_Plugin_init_lammps();
+int MDI_Plugin_init_lammps(void* plugin_state);
 }
 #endif