Create testing for development of coordinator

src/apps/molresponse/CMakeLists.txt

@@ -2,7 +2,8 @@
 
 if(CMAKE_CXX_STANDARD GREATER_EQUAL 17)
     # C++ standard is 17 or higher
-    add_subdirectory(response_coordinator_v2)
+    add_subdirectory(response_coordinator)
+    add_subdirectory(response_coordinator2)
     # Add your code or configurations here
 else()
     # C++ standard is below 17

src/apps/molresponse/molresponse.cc

@@ -72,9 +72,9 @@ int main(int argc, char **argv) {
     commandlineparser parser(argc, argv);
 
     if (parser.key_exists("help")) {
-        ExcitedResponse::help();
+        FrequencyResponse::help();
     } else if (parser.key_exists("print_parameters")) {
-        ExcitedResponse::print_parameters();
+        FrequencyResponse::print_parameters();
     } else {
 
         molresponse::start_timer(world);

src/apps/molresponse/response_coordinator2/CMakeLists.txt

@@ -0,0 +1,28 @@
+# src/apps/molresponse/testing
+
+
+set(MY_EXECUTABLES
+        mad-freq2
+)
+
+
+foreach (EXECUTABLE ${MY_EXECUTABLES})
+    add_mad_executable(${EXECUTABLE} "${EXECUTABLE}.cpp" "MADall_response;MADchem;")
+    target_compile_features(${EXECUTABLE} PRIVATE cxx_std_17)
+endforeach ()
+
+
+# For testing script add MADGtest library
+
+
+
+# The list of unit test source files
+set(RESPONSE_TEST_SOURCES test_coordinator
+)
+
+foreach (EXECUTABLE ${RESPONSE_TEST_SOURCES})
+    add_mad_executable(${EXECUTABLE} "${EXECUTABLE}.cpp" "MADall_response;MADchem")
+    target_compile_features(${EXECUTABLE} PRIVATE cxx_std_17)
+endforeach ()
+
+

src/apps/molresponse/response_coordinator_v2/mad-freq.cpp → src/apps/molresponse/response_coordinator2/mad-freq2.cpp

@@ -2,10 +2,10 @@
 // Created by adrianhurtado on 1/1/22.
 //
 #include "ResponseExceptions.hpp"
+#include "coordinator.hpp"
 #include "madness/tensor/tensor_json.hpp"
 #include "madness/world/worldmem.h"
 #include "response_functions.h"
-#include "runners.hpp"
 
 #if defined(HAVE_SYS_TYPES_H) && defined(HAVE_SYS_STAT_H) && defined(HAVE_UNISTD_H)
 

src/apps/molresponse/response_coordinator2/test_coordinator.cpp

@@ -0,0 +1,75 @@
+//
+// Created by adrianhurtado on 1/1/22.
+//
+#define CATCH_CONFIG_RUNNER
+
+#include "ExcitedResponse.hpp"
+#include "FrequencyResponse.hpp"
+#include "ResponseExceptions.hpp"
+#include "coordinator.hpp"
+#include "madness/external/catch/catch.hpp"
+#include "madness/tensor/tensor_json.hpp"
+#include "response_functions.h"
+#include "string"
+#include "x_space.h"
+
+
+using path = std::filesystem::path;
+
+int main(int argc, char *argv[]) {
+    World &world = madness::initialize(argc, argv);
+    int result = 0;
+    world.gop.fence();
+    startup(world, argc, argv);
+    { result = Catch::Session().run(argc, argv); }
+
+    return result;
+
+    // print_meminfo(world.rank(), "startup");
+    // std::cout.precision(6);
+    // print_stats(world);
+}
+
+TEST_CASE("Hash Generation Test") {
+    // Set up the run directories
+    using namespace madness;
+
+    World &world = World::get_default();
+    std::cout.precision(6);
+
+    // step 1 is to read molecule from molecule file or
+    // to read in the molecule directory from geometry input
+    Molecule molecule = Molecule();
+    molecule.read(world, "molecule.in");
+
+    std::string filename = "response.in";
+
+    commandlineparser parser(argc, argv);
+
+    if (parser.key_exists("help")) {
+        FrequencyResponse::help();
+    } else if (parser.key_exists("print_parameters")) {
+        FrequencyResponse::print_parameters();
+    } else {
+        molresponse::start_timer(world);
+
+    }
+
+
+
+    const std::string molecule_name{argv[1]};
+    const std::string xc{argv[2]};
+    const std::string op{argv[3]};
+    const std::string precision{argv[4]};
+    const std::string static_calc{argv[5]};
+    if (precision != "high" && precision != "low" && precision != "super") {
+        if (world.rank() == 0) { std::cout << "Set precision to low high super" << std::endl; }
+        return 1;
+    }
+    auto schema = runSchema(world, xc);
+
+    // read in
+
+
+}
+