Run from input

src/apps/molresponse/response_coordinator2/coordinator.hpp

@@ -114,6 +114,25 @@ class ParameterManager {
  ResponseParameters molresponse_params;
 
 public:
+ ParameterManager() = default;
+
+ void print_params() const {
+ ::print("------------Parameter Manager---------------");
+ ::print("Input File Path: ", input_file_path);
+ ::print("Input File Json Path: ", input_file_json_path);
+ ::print("Input File Base: ", input_file_base);
+ ::print("-------------------------------------------");
+ }
+ explicit ParameterManager(World &world, commandlineparser par):parser(std::move(par)) {
+ molecule = Molecule(world, this->parser);
+ moldft_params = CalculationParameters(world, this->parser);
+ molresponse_params = ResponseParameters(world, this->parser);
+ all_input_json = {};
+ all_input_json["dft"] = moldft_params.to_json_if_precedence("defined");
+ all_input_json["response"] = molresponse_params.to_json_if_precedence("defined");
+ all_input_json["molecule"] = molecule.to_json();
+ write_json_input();
+ }
 
  explicit ParameterManager(World &world, const path &file_path) {
 
@@ -244,25 +263,6 @@ class ParameterManager {
 
 
 
- }
-
- explicit ParameterManager(World
- &world, commandlineparser
- parser) : parser(std::move(parser)) {
-
- molecule = Molecule(world, this->parser);
- moldft_params = CalculationParameters(world, this->parser);
-
- molresponse_params = ResponseParameters(world, this->parser);
-
-
- all_input_json = {};
- all_input_json["dft"] = moldft_params.to_json_if_precedence("defined");
- all_input_json["response"] = molresponse_params.to_json_if_precedence("defined");
- all_input_json["molecule"] = molecule.to_json();
-
- write_json_input();
-
  }
 
  json get_input_json() {

src/apps/molresponse/response_coordinator2/mad-freq2.cpp

@@ -1,6 +1,8 @@
 //
 // Created by adrianhurtado on 1/1/22.
+#include "FrequencyResponse.hpp"
 #include "coordinator.hpp"
+#include <madness/misc/info.h>
 
 #if defined(HAVE_SYS_TYPES_H) && defined(HAVE_SYS_STAT_H) && defined(HAVE_UNISTD_H)
 
@@ -20,6 +22,7 @@ using path = std::filesystem::path;
 using namespace madness;
 
 
+
 auto main(int argc, char *argv[]) -> int {
 
  madness::initialize(argc, argv);
@@ -28,14 +31,35 @@ auto main(int argc, char *argv[]) -> int {
  {
  World world(SafeMPI::COMM_WORLD);
  startup(world, argc, argv, true);
+ if (world.rank() == 0) print(info::print_revision_information());
 
  try {
+ // I need to write a help and a print parameters function which will be called by the commandlineparser
+ print_meminfo(world.rank(), "startup");
+
+ ParameterManager params;
+ if(argc == 1) {
+ print("No input file found");
+ path input_json("resources/inputs/freq_input.json");
+ path mol_input("resources/molecules/H2O.mol");
+ params=ParameterManager(world, input_json, mol_input);
+ }else if(argc == 2) {
+ print("Input file found");
+ path input_file(argv[1]);
+ commandlineparser parser(argc, argv);
+ params=ParameterManager(world, parser);
+ }else if(argc == 3) {
+ print("Input and mol file found");
+ path input_file(argv[1]);
+ path mol_input(argv[2]);
+ params=ParameterManager(world, input_file, mol_input);
+ }else {
+ error("Too many arguments");
+ }
 
+ //print params
+ params.print_params();
 
- path input_json("resources/inputs/freq_input.json");
- path mol_input("resources/molecules/H2.mol");
-
- ParameterManager params(world, input_json, mol_input);
  auto response_manager = ResponseCalcManager(world, params);
 
  if(world.rank() == 0) {

src/apps/molresponse/response_coordinator2/test_coordinator.cpp

@@ -123,7 +123,6 @@ TEST_CASE("Define parameters with input and mol file separately") {
 
  ParameterManager params(world, input_json, mol_input);
  auto response_manager = ResponseCalcManager(world, params);
-
  response_manager.run_moldft(world,false);
 }