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update pace plugin loader to include the two additional styles added

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This commit is contained in:
Axel Kohlmeyer
2024-09-03 22:30:32 -04:00
parent 9243959ca4
commit e240619b94
2 changed files with 38 additions and 2 deletions
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8
examples/PACKAGES/pace/plugin/CMakeLists.txt
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@ -5,7 +5,7 @@
cmake_minimum_required(VERSION 3.16) cmake_minimum_required(VERSION 3.16)
project(paceplugin VERSION 1.0 LANGUAGES CXX) project(paceplugin VERSION 1.1 LANGUAGES CXX)
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
include(CheckIncludeFileCXX) include(CheckIncludeFileCXX)
@ -15,7 +15,11 @@ include(ML-PACE)
########################## ##########################
# building the plugins # building the plugins
add_library(paceplugin MODULE paceplugin.cpp ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp) add_library(paceplugin MODULE paceplugin.cpp
${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp
${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace_extrapolation.cpp
${LAMMPS_SOURCE_DIR}/ML-PACE/compute_pace.cpp)
target_link_libraries(paceplugin PRIVATE pace) target_link_libraries(paceplugin PRIVATE pace)
target_link_libraries(paceplugin PRIVATE lammps) target_link_libraries(paceplugin PRIVATE lammps)
target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE) target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE)

32
examples/PACKAGES/pace/plugin/paceplugin.cpp
View File

@ -3,6 +3,8 @@
#include "version.h" #include "version.h"
#include "pair_pace.h" #include "pair_pace.h"
#include "pair_pace_extrapolation.h"
#include "compute_pace.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -11,6 +13,16 @@ static Pair *pair_pace_creator(LAMMPS *lmp)
return new PairPACE(lmp); return new PairPACE(lmp);
} }
static Pair *pair_pace_extrapolation_creator(LAMMPS *lmp)
{
return new PairPACEExtrapolation(lmp);
}
static Compute *compute_pace_creator(LAMMPS *lmp, int argc, char **argv)
{
return new ComputePACE(lmp, argc, argv);
}
extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
{ {
lammpsplugin_t plugin; lammpsplugin_t plugin;
@ -25,4 +37,24 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_creator; plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_creator;
plugin.handle = handle; plugin.handle = handle;
(*register_plugin)(&plugin, lmp); (*register_plugin)(&plugin, lmp);
// register pace/extrapolation pair style
plugin.version = LAMMPS_VERSION;
plugin.style = "pair";
plugin.name = "pace/extrapolation";
plugin.info = "PACE plugin extrapolation pair style v1.0";
plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)";
plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_extrapolation_creator;
plugin.handle = handle;
(*register_plugin)(&plugin, lmp);
// register pace compute style
plugin.version = LAMMPS_VERSION;
plugin.style = "compute";
plugin.name = "pace";
plugin.info = "PACE plugin compute style v1.0";
plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)";
plugin.creator.v2 = (lammpsplugin_factory2 *) &compute_pace_creator;
plugin.handle = handle;
(*register_plugin)(&plugin, lmp);
} }