diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt index 0701a754c4..ede63e3d38 100644 --- a/examples/PACKAGES/pace/plugin/CMakeLists.txt +++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt @@ -5,7 +5,7 @@ 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}) include(CheckIncludeFileCXX) @@ -15,7 +15,11 @@ include(ML-PACE) ########################## # 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 lammps) target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE) diff --git a/examples/PACKAGES/pace/plugin/paceplugin.cpp b/examples/PACKAGES/pace/plugin/paceplugin.cpp index adf1c168f9..f231318d23 100644 --- a/examples/PACKAGES/pace/plugin/paceplugin.cpp +++ b/examples/PACKAGES/pace/plugin/paceplugin.cpp @@ -3,6 +3,8 @@ #include "version.h" #include "pair_pace.h" +#include "pair_pace_extrapolation.h" +#include "compute_pace.h" using namespace LAMMPS_NS; @@ -11,6 +13,16 @@ static Pair *pair_pace_creator(LAMMPS *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) { 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.handle = handle; (*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); }