Moving files around

src/apps/molresponse/response_coordinator2/CMakeLists.txt

@@ -25,4 +25,9 @@ foreach (EXECUTABLE ${RESPONSE_TEST_SOURCES})
  target_compile_features(${EXECUTABLE} PRIVATE cxx_std_17)
 endforeach ()
 
+# Copy the test resources found in resources directory
+file(COPY ${CMAKE_SRC_DIR}resources DESTINATION ${CMAKE_BINARY_DIR}/src/apps/molresponse/response_coordinator2)
+
+
+
 

src/apps/molresponse/response_coordinator2/resources/inputs/input.json

@@ -0,0 +1,16 @@
+{
+ "moldft": {
+ "dft__k": 7,
+ "dft__aobasis": "sto-3g",
+ "dft__econv": 1.0000e-05,
+ "dft__kain": true
+ },
+ "molresponse": {
+ "response__first_order": true,
+ "response__kain": true,
+ "response__dipole": true,
+ "response__maxsub": 10,
+ "response__maxiter": 10,
+ "response__omega": 0.0
+ }
+}

src/apps/molresponse/response_coordinator2/test_coordinator.cpp

@@ -12,6 +12,7 @@
 #include "response_functions.h"
 #include "string"
 #include "x_space.h"
+#include <filesystem>
 
 
 using path = std::filesystem::path;
@@ -40,36 +41,31 @@ TEST_CASE("Hash Generation Test") {
  // 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");
+ path json_input_path("resources/inputs/input.json");
+ print("Full path to json input file: ", json_input_path.string());
 
- std::string filename = "response.in";
 
- commandlineparser parser(argc, argv);
+ path molecule_path("resources/molecules/Be.mol");
+ // print full path
+ print("Full path to molecule file: ", molecule_path.string());
 
- if (parser.key_exists("help")) {
- FrequencyResponse::help();
- } else if (parser.key_exists("print_parameters")) {
- FrequencyResponse::print_parameters();
- } else {
- molresponse::start_timer(world);
-
- }
 
 
+ std::ifstream molecule_stream(molecule_path);
 
- 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;
+ if (!molecule_stream.is_open()) {
+ throw std::runtime_error("Could not open molecule file");
+ } else {
+ molecule.read(molecule_stream);
+ molecule_stream.close();
  }
- auto schema = runSchema(world, xc);
-
- // read in
 
+ print("Molecule read from file: ");
+ molecule.print();
+ // Read in json
 
+ std::ifstream input_stream(json_input_path);
+ json input_json = json::parse(input_stream);
+ print("Input json read from file: ");
+ print(input_json.dump(4));
 }
-

src/apps/molresponse/response_coordinator2/write_test_input.h

@@ -0,0 +1,105 @@
+//
+// Created by Florian Bischoff on 5/27/21.
+// Modified by Adrian Hurtado on 2/01/22
+//
+
+#ifndef MADNESS_WRITE_RESPONSE_INPUT_H
+#define MADNESS_WRITE_RESPONSE_INPUT_H
+
+#include <madness/chem/CalculationParameters.h>
+
+#include "response_parameters.h"
+
+namespace molresponse {
+
+ /// will write a test input and remove it from disk upon destruction
+ struct write_test_input {
+
+ double eprec = 1.e-4;// was 1e-4 ... trying to make test faster
+
+ std::string filename_;
+ std::string molecule_path;
+ bool keepfile = true;
+
+ write_test_input() : filename_("moldft.in") {}
+
+ explicit write_test_input(const CalculationParameters &param, const std::string &filename, std::string mol_path)
+ : filename_(filename), molecule_path(mol_path) {
+ std::ofstream of(filename_);
+ write_to_test_input("dft", &param, of);
+ write_molecule_to_test_input(molecule_path, of);
+ of.close();
+ }
+
+ ~write_test_input() {
+ if (not keepfile) std::remove(filename_.c_str());
+ }
+
+ std::string filename() const { return filename_; }
+
+ static std::ostream &write_to_test_input(const std::string &groupname, const QCCalculationParametersBase *param,
+ std::ostream &of) {
+ of << groupname << endl;
+ of << param->print_to_string(true);
+ of << "end\n";
+ return of;
+ }
+
+ static std::ostream &write_molecule_to_test_input(std::string mol_path, std::ostream &of) {
+
+
+ std::cout << mol_path << "\n";
+ std::ifstream mol_file(mol_path);
+ std::string line;
+ std::string no_orient_line;
+ int i = 0;
+ while (getline(mol_file, line)) {
+ if (i == 1) {
+ no_orient_line = "no_orient true";
+ std::cout << no_orient_line << "\n";
+ of << no_orient_line << "\n";
+ }
+ std::cout << line << "\n";
+ of << line << "\n";
+ i++;
+ }
+ return of;
+ }
+ };
+ /// will write a test input and remove it from disk upon destruction
+ struct write_response_input {
+
+ double eprec = 1.e-4;// was 1e-4 ... trying to make test faster
+
+ std::string filename_;
+ bool keepfile = true;
+
+ write_response_input() : filename_("response_test") {}
+
+ explicit write_response_input(const ResponseParameters &param, const std::string &filename)
+ : filename_(filename) {
+ std::ofstream of(filename_);
+ write_to_test_input("response", &param, of);
+ of.close();
+ }
+
+ ~write_response_input() {
+ if (not keepfile) std::remove(filename_.c_str());
+ }
+
+ std::string filename() const { return filename_; }
+
+ static std::ostream &write_to_test_input(const std::string &groupname, const ResponseParameters *param,
+ std::ostream &of) {
+ of << groupname << endl;
+ of << param->print_to_string(true);
+ of << "end\n";
+ return of;
+ }
+ };
+
+
+}// namespace molresponse
+
+
+#endif//MADNESS_WRITE_RESPONSE_INPUT_H