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ML-PACE.cmake: move library pace build configuration (CMakeLists.txt) to lammps-user-pace repo

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compute_pace.cpp: comment out logmessage
This commit is contained in:
Yury Lysogorskiy
2022-06-27 12:37:33 +02:00
parent c6e12dc6d3
commit afd8e1d060
2 changed files with 6 additions and 35 deletions
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31
cmake/Modules/Packages/ML-PACE.cmake
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@ -28,36 +28,9 @@ else()
endif()
endif()
##yaml
# 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)
## cnpy
set(CNPY_PATH ${lib-pace}/cnpy)
set(CNPY_INCLUDE_PATH ${CNPY_PATH})
set(CNPY_SRC ${CNPY_PATH}/cnpy.cpp)
add_library(cnpy-static STATIC ${CNPY_SRC})
set_target_properties(cnpy-static PROPERTIES LINKER_LANGUAGE CXX)
## winger-cpp
# this is header-only library
set(WIGNER_PATH ${lib-pace}/wigner-cpp)
set(WIGNER_INCLUDE_PATH ${WIGNER_PATH}/include/wigner)
# ML-PACE sources
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${lib-pace}/ML-PACE)
file(GLOB PACE_EVALUATOR_SOURCES ${lib-pace}/ML-PACE/*.cpp)
list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace*.cpp)
add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})
add_subdirectory(${lib-pace} build-pace)
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR} ${YAML_CPP_INCLUDE_DIR} ${CNPY_INCLUDE_PATH} ${WIGNER_INCLUDE_PATH})
target_compile_definitions(pace PUBLIC EXTRA_C_PROJECTIONS)
target_link_libraries(pace PRIVATE yaml-cpp-pace cnpy-static)
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
target_link_libraries(lammps PRIVATE pace)
endif()

10
src/ML-PACE/compute_pace.cpp
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@ -62,10 +62,9 @@ double ComputePaceAtom::compute_scalar() {
auto pair = (PairPACEActiveLearning *) pair_pace_al;
if (invoked_scalar != pair->bevaluator_timestep) {
// error->all(FLERR,
// "PACE/gamma was not computed on needed timestep.\nIncrease `freq` in pair_style pace/al [gamma_lower_bound] [gamma_upper_bound] [freq] or reset timestep to 0");
utils::logmesg(lmp,"[ComputePaceAtom::compute_scalar] Reseting timestep shift to {} and recomputing\n",invoked_scalar);
// utils::logmesg(lmp,"[ComputePaceAtom::compute_scalar] Reseting timestep shift to {} (pace timestep={}) and recomputing\n",invoked_scalar,pair->bevaluator_timestep);
pair->bevaluator_timestep_shift = invoked_scalar;
//TODO: is that right calling of pair pace compute?
pair->compute(1, 1);
}
@ -77,10 +76,9 @@ void ComputePaceAtom::compute_peratom() {
invoked_peratom = update->ntimestep;
auto pair = (PairPACEActiveLearning *) pair_pace_al;
if (invoked_peratom != pair->bevaluator_timestep) {
// error->all(FLERR,
// "PACE/gamma was not computed on needed timestep.\nIncrease `freq` in pair_style pace/al [gamma_lower_bound] [gamma_upper_bound] [freq] or reset timestep to 0");
utils::logmesg(lmp,"[ComputePaceAtom::compute_scalar] Reseting timestep shift to {} and recomputing\n",invoked_scalar);
// utils::logmesg(lmp,"[ComputePaceAtom::compute_peratom] Reseting timestep shift to {} (pace timestep={}) and recomputing\n",invoked_peratom,pair->bevaluator_timestep);
pair->bevaluator_timestep_shift = invoked_peratom;
//TODO: is that right calling of pair pace compute?
pair->compute(1, 1);
}
vector_atom = pair->extrapolation_grade_gamma;