diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 3f4731eac3..11b2b92481 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -15,23 +15,9 @@ execute_process( ) get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) - -# enforce building libyaml-cpp as static library and turn off optional features -set(YAML_BUILD_SHARED_LIBS OFF) -set(YAML_CPP_BUILD_CONTRIB OFF) -set(YAML_CPP_BUILD_TOOLS OFF) -add_subdirectory(${lib-pace}/yaml-cpp build-yaml-cpp) -set(YAML_CPP_INCLUDE_DIR ${lib-pace}/yaml-cpp/include) - -set(PACE_INCLUDE_DIRS "${lib-pace}/ML-PACE/ace" "${lib-pace}/ML-PACE/ace-evaluator" "${lib-pace}/wigner-cpp/include/wigner") -file(GLOB PACE_SOURCES ${lib-pace}/ML-PACE/ace/*.cpp ${lib-pace}/ML-PACE/ace-evaluator/*.cpp) -list(FILTER PACE_SOURCES EXCLUDE REGEX pair_pace.cpp) - -add_library(pace STATIC ${PACE_SOURCES} ${lib-pace}/cnpy/cnpy.cpp) +add_subdirectory(${lib-pace} build-pace) set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) -target_include_directories(pace PUBLIC ${PACE_INCLUDE_DIRS} ${YAML_CPP_INCLUDE_DIR} ${lib-pace}/cnpy) -target_link_libraries(pace PRIVATE yaml-cpp-pace) if(CMAKE_PROJECT_NAME STREQUAL "lammps") target_link_libraries(lammps PRIVATE pace) endif() diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index b07a904292..5fc01f5f66 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -212,10 +212,8 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) } // 'compute_atom' will update the `ace->e_atom` and `ace->neighbours_forces(jj, alpha)` arrays and max_gamma_grade - if (flag_compute_extrapolation_grade) { - //FIXME: need an updated PACE library URL since this currently fails compiling - // extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade; - } + if (flag_compute_extrapolation_grade) + extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade; Array2D &neighbours_forces = (flag_compute_extrapolation_grade ? aceimpl->ace->neighbours_forces