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sync with new version of MDI library

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This commit is contained in:
Steve Plimpton
2022-04-14 15:00:09 -06:00
parent 5c70f45feb
commit 20827b4105
2 changed files with 8 additions and 32 deletions
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38
examples/mdi/sequence_driver.py
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@ -286,46 +286,22 @@ while iarg < narg:
if not mdiarg: error() if not mdiarg: error()
mdi.MDI_Init(mdiarg)
# LAMMPS engine is a stand-alone code # LAMMPS engine is a stand-alone code
# world = MPI communicator for just this driver # world = MPI communicator for just this driver
# invoke perform_tasks() directly # invoke perform_tasks() directly
#if not plugin: if not plugin:
# mdi.MDI_Init(mdiarg) world = mdi.MDI_MPI_get_world_comm()
# world = mdi.MDI_MPI_get_world_comm() mdicomm = mdi.MDI_Accept_Communicator()
perform_tasks(world,mdicomm,None)
# connect to engine
# mdicomm = mdi.MDI_Accept_Communicator()
# perform_tasks(world,mdicomm,None)
# LAMMPS engine is a plugin library # LAMMPS engine is a plugin library
# launch plugin # launch plugin
# MDI will call back to perform_tasks() # MDI will call back to perform_tasks()
#if plugin: 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:
world = MPI.COMM_WORLD 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\"" plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\""
mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None) mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None)

2
lib/mdi/Install.py
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@ -34,7 +34,7 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi
# settings # settings
version = "1.3.1" version = "1.3.2"
url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version 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. # known checksums for different MDI versions. used to validate the download.