Merge pull request #257 from PDoakORNL/training_set_output (81ad9b40) · Commits · NDIP / Tool Sources / Direct-Geometry Spectroscopy / DCA / DCA Main

CMakeLists.txt

+7 −6

Original line number	Diff line number	Diff line
		@@ -148,6 +148,7 @@ set(DCA_LIBS
		ctaux
		ctint
		ss_ct_hyb
		g0_interpolation
		function_transform
		gaussian_quadrature
		nfft
		@@ -230,12 +231,12 @@ if (DCA_WITH_TESTS_FAST OR DCA_WITH_TESTS_EXTENSIVE OR DCA_WITH_TESTS_STOCHASTI
		DCA_WITH_TESTS_PERFORMANCE)
		include(dca_testing)

		if (((CMAKE_BUILD_TYPE STREQUAL "Release") OR
		(CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo") OR
		(CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")) AND
		(DCA_WITH_TESTS_FAST OR DCA_WITH_TESTS_EXTENSIVE))
		message(WARNING "Tests are built with NDEBUG defined!")
		endif()
		# if (((CMAKE_BUILD_TYPE STREQUAL "Release") OR
		# (CMAKE_BUILD_TYPE STREQUAL "RelWithDebInfo") OR
		# (CMAKE_BUILD_TYPE STREQUAL "MinSizeRel")) AND
		# (DCA_WITH_TESTS_FAST OR DCA_WITH_TESTS_EXTENSIVE))
		# message(WARNING "Tests are built with NDEBUG defined!")
		# endif()

		set(BENCHMARK_ENABLE_TESTING OFF)
		add_subdirectory(${gtest_dir})

applications/dca/main_dca.cpp

+38 −29

Original line number	Diff line number	Diff line
		@@ -15,7 +15,6 @@

		#include <iostream>


		#include "dca/config/dca.hpp"
		#include "dca/application/dca_loop_dispatch.hpp"
		#include "dca/config/cmake_options.hpp"
		@@ -26,12 +25,7 @@
		#include "dca/util/signal_handler.hpp"
		#include "dca/io/writer.hpp"

		int main(int argc, char** argv) {
		if (argc < 2) {
		std::cerr << "Usage: " << argv[0] << " input_file.json" << std::endl;
		return -1;
		}

		int dca_main(int argc, char** argv) {
		Concurrency concurrency(argc, argv);

		try {
		@@ -75,6 +69,7 @@ int main(int argc, char** argv) {
		parameters.update_domains();

		dca::DistType distribution = parameters.get_g4_distribution();
		{
		switch (distribution) {
		#ifdef DCA_HAVE_MPI
		case dca::DistType::BLOCKED: {
		@@ -84,7 +79,8 @@ int main(int argc, char** argv) {
		#else
		case dca::DistType::BLOCKED: {
		throw std::runtime_error(
		"Input calls for function Blocked distribution but DCA is only supports this with MPI.");
		"Input calls for function Blocked distribution but DCA is only supports this with "
		"MPI.");
		} break;
		#endif
		#ifdef DCA_HAVE_MPI
		@@ -95,7 +91,8 @@ int main(int argc, char** argv) {
		#else
		case dca::DistType::LINEAR: {
		throw std::runtime_error(
		"Input calls for function Linear distribution but DCA is only supports this with MPI.");
		"Input calls for function Linear distribution but DCA is only supports this with "
		"MPI.");
		} break;
		#endif
		case dca::DistType::NONE: {
		@@ -104,10 +101,22 @@ int main(int argc, char** argv) {
		} break;
		}
		}
		}
		catch (const std::exception& err) {
		std::cout << "Unhandled exception in main function:\n\t" << err.what() << std::endl;
		concurrency.abort();
		}

		return 0;

		}

		int main(int argc, char** argv) {
		if (argc < 2) {
		std::cerr << "Usage: " << argv[0] << " input_file.json" << std::endl;
		return -1;
		}

		return dca_main(argc, argv);
		}

build-aux/spock_load_cray_modules.sh

+1 −1

Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@ module load cmake/3.21 # at least 3.21 is required for ROCM
		module load ninja
		module load magma/2.6.1
		module load fftw
		module load cray-hdf5/1.12.0.6
		module load cray-hdf5/1.12.0.7
		module load cray-fftw/3.3.8.10
		module load cray-libsci/21.06.1.1
		module load cray-mpich/8.1.7

cmake/dca_external_libs.cmake

+14 −7

Original line number	Diff line number	Diff line
		@@ -9,6 +9,9 @@
		set(DCA_EXTERNAL_LIBS "" CACHE INTERNAL "")
		set(DCA_EXTERNAL_INCLUDE_DIRS "" CACHE INTERNAL "")

		set(DCA_EXTERNAL_IO_LIBS "" CACHE INTERNAL "")
		set(DCA_EXTERNAL_IO_INCLUDE_DIRS "" CACHE INTERNAL "")

		################################################################################
		# Lapack
		if (NOT DCA_HAVE_LAPACK)
		@@ -39,10 +42,11 @@ list(APPEND DCA_EXTERNAL_LIBS ${LAPACK_LIBRARIES})

		################################################################################
		# HDF5
		find_package(HDF5 COMPONENTS C CXX)

		list(APPEND DCA_EXTERNAL_LIBS ${HDF5_CXX_LIBRARIES})
		list(APPEND DCA_EXTERNAL_INCLUDE_DIRS ${HDF5_INCLUDE_DIRS} ${HDF5_INCLUDE_DIR})
		find_package(HDF5 REQUIRED COMPONENTS C CXX)
		# append the library target not HDF_LIBRARIES, in modern cmake you need the target.
		# on spock this is all that will work with cray's hdf5
		list(APPEND DCA_EXTERNAL_IO_LIBS hdf5::hdf5_cpp)

		################################################################################
		# ADIOS2
		@@ -50,8 +54,8 @@ if (DCA_WITH_ADIOS2)
		set(DCA_HAVE_ADIOS2 FALSE CACHE INTERNAL "")
		find_package(ADIOS2)
		if (ADIOS2_FOUND)
		list(APPEND DCA_EXTERNAL_LIBS ${ADIOS2_LIBRARIES})
		list(APPEND DCA_EXTERNAL_INCLUDE_DIRS ${ADIOS2_INCLUDE_DIRS})
		list(APPEND DCA_EXTERNAL_IO_LIBS ${ADIOS2_LIBRARIES})
		list(APPEND DCA_EXTERNAL_IO_INCLUDE_DIRS ${ADIOS2_INCLUDE_DIRS})
		set(DCA_HAVE_ADIOS2 TRUE CACHE INTERNAL "")
		#message("ADIOS2: libraries ${ADIOS2_LIBRARIES}")
		endif()
		@@ -76,5 +80,8 @@ add_subdirectory(${PROJECT_SOURCE_DIR}/libs/simplex_gm_rule)
		list(APPEND DCA_EXTERNAL_LIBS ${GNUPLOT_INTERFACE_LIBRARY})
		list(APPEND DCA_EXTERNAL_INCLUDE_DIRS ${GNUPLOT_INTERFACE_INCLUDE_DIR})

		# message("DCA_EXTERNAL_LIBS = ${DCA_EXTERNAL_LIBS}")
		# message("DCA_EXTERNAL_INCLUDE_DIRS = ${DCA_EXTERNAL_INCLUDE_DIRS}")
		list(APPEND DCA_EXTERNAL_LIBS ${DCA_EXTERNAL_IO_LIBS})
		list(APPEND DCA_EXTERNAL_INCLUDE_DIRS ${DCA_EXTERNAL_IO_INCLUDE_DIRS})

		message("DCA_EXTERNAL_LIBS = ${DCA_EXTERNAL_LIBS}")
		message("DCA_EXTERNAL_INCLUDE_DIRS = ${DCA_EXTERNAL_INCLUDE_DIRS}")

include/dca/application/dca_loop_dispatch.hpp

+19 −17

Original line number	Diff line number	Diff line
		@@ -20,30 +20,32 @@ template <dca::DistType DT>
		class DCALoopDispatch {
		public:
		void operator()(ParametersType& parameters, Concurrency& concurrency) {
		// Create and initialize the DCA data object.
		DcaDataType<DT> dca_data(parameters);
		dca_data.initialize();
		DcaLoopType<DT> dca_loop(parameters, dca_data, concurrency);
		{
		Profiler profiler(__FUNCTION__, __FILE__, __LINE__);

		// Create and initialize the DCA data object.

		try {
		dca_loop.initialize();
		} catch (const std::exception& exc) {
		}
		catch (const std::exception& exc) {
		std::cout << "unhandled exception in dca_loop.initialize(): " << exc.what() << std::endl;
		throw exc;
		}
		try {
		dca_loop.execute();
		} catch (const std::exception& exc) {
		}
		catch (const std::exception& exc) {
		std::cout << "unhandled exception in dca_loop.execute(): " << exc.what() << std::endl;
		throw exc;
		}
		try {
		dca_loop.finalize();
		Profiler::stop(concurrency, parameters.get_filename_profiling());
		} catch (const std::exception& exc) {
		}
		catch (const std::exception& exc) {
		std::cout << "unhandled exception in dca_loop.execute(): " << exc.what() << std::endl;
		throw exc;
		}