Fix paths

ahurta92 · Jul 1, 2024 · cf4ba14 · cf4ba14
1 parent bb4d5c6
commit cf4ba14
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Showing 2 changed files with 6 additions and 9 deletions.
diff --git a/src/apps/molresponse/response_coordinator2/coordinator.hpp b/src/apps/molresponse/response_coordinator2/coordinator.hpp
@@ -72,9 +72,8 @@ struct ResponseCalcManager {
  explicit ResponseCalcManager(World &world, const path &molecule_path, const CalculationParameters &moldft_params,
  const ResponseParameters &response_params) : moldft_params(moldft_params),
  response_params(response_params) {
-
  xc = moldft_params.xc();
- op = response_params.property();
+ op = "dipole";
  freq = response_params.freq_range();
 
  root = std::filesystem::current_path();//="/"+molecule_name;
@@ -102,7 +101,6 @@ struct ResponseCalcManager {
  params_json["moldft"] = moldft_params.to_json();
  params_json["response"] = response_params.to_json();
 
-
  // hash based on the parameters and create directories
  auto param_hash = std::hash<json>{}(params_json);
  auto param_dir = "params_" + std::to_string(param_hash);
@@ -119,7 +117,7 @@ struct ResponseCalcManager {
  // Write the parameters to the json file
  param_json_path = param_path / path("params.json");
  if (world.rank() == 0) {
- ::print("Writing param json to: ", param_path);
+ ::print("Writing param json to: ", param_json_path);
  std::ofstream ofs(param_json_path);
  ofs << std::setw(4) << params_json;
  ofs.close();
@@ -130,18 +128,18 @@ struct ResponseCalcManager {
  auto moldft_dir = "moldft_" + std::to_string(molecule_hash);
  moldft_path = param_path / path(moldft_dir);
 
- if (std::filesystem::is_directory(moldft_dir)) {
+ if (std::filesystem::is_directory(moldft_path)) {
  cout << "moldft directory found"
  << "\n";
  } else {// create the file
  cout << "Creating moldft directory"
  << "\n";
- std::filesystem::create_directory(moldft_dir);
+ std::filesystem::create_directory(moldft_path);
  }
  // Write the molecule and params
  moldft_json["molecule"] = molecule_json;
- moldft_json_path = moldft_dir / path("moldft.json");
- moldft_path = root / path(moldft_dir);
+ moldft_json_path = moldft_path / path("moldft.json");
+
  if (world.rank() == 0) {
  ::print("Writing moldft json to: ", moldft_json_path);
  std::ofstream ofs(moldft_json_path);

diff --git a/src/madness/mra/QCCalculationParametersBase.h b/src/madness/mra/QCCalculationParametersBase.h
@@ -436,7 +436,6 @@ namespace madness {
 
  json to_json_if_precedence(const std::string &precedence) const {
  json j_params = {};
- // TODO Is there a way to the get member for every parameter even though get is a template function?
  for (auto &p: parameters) {
  auto param_type = p.second.get_type();
  if (p.second.print_precedence() == precedence) {