diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py index f658214759..f15b2d4921 100644 --- a/examples/mdi/sequence_driver.py +++ b/examples/mdi/sequence_driver.py @@ -286,46 +286,22 @@ while iarg < narg: if not mdiarg: error() +mdi.MDI_Init(mdiarg) + # LAMMPS engine is a stand-alone code # world = MPI communicator for just this driver # invoke perform_tasks() directly -#if not plugin: -# mdi.MDI_Init(mdiarg) -# world = mdi.MDI_MPI_get_world_comm() - - # connect to engine - -# mdicomm = mdi.MDI_Accept_Communicator() - -# perform_tasks(world,mdicomm,None) +if not plugin: + world = mdi.MDI_MPI_get_world_comm() + mdicomm = mdi.MDI_Accept_Communicator() + perform_tasks(world,mdicomm,None) # LAMMPS engine is a plugin library # launch plugin # MDI will call back to perform_tasks() -#if plugin: -# mdi.MDI_Init(mdiarg) -# world = MPI.COMM_WORLD -# plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\"" -# mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None) - - -# new code to auto-detect whether engine is stand-alone code or plugin library - -mdi.MDI_Init(mdiarg) -mdicomm = mdi.MDI_Get_communicator(0) - -if mdicomm == mdi.MDI_COMM_NULL: - world = mdi.MDI_MPI_get_world_comm() - mdicomm = mdi.MDI_Accept_Communicator() - if mdicomm == mdi.MDI_COMM_NULL: - error("MDI unable to connect to stand-alone engine") - perform_tasks(world,mdicomm,None) -else: +if plugin: world = MPI.COMM_WORLD - method = mdi.MDI_Get_method(mdicomm) - if method != mdi.MDI_PLUGIN: - error("MDI internal error for plugin engine") plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\"" mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 7c1e87fd89..b237127645 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -34,7 +34,7 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi # settings -version = "1.3.1" +version = "1.3.2" 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.