add another parameter to save_potential to control if nep.restarts should be written as well

Author: elindgren

src/main_nep/parameters.cu

@@ -1316,8 +1316,8 @@ void Parameters::parse_save_potential(const char** param, int num_param)
 {
   is_save_potential_set = true;
 
-  if (num_param != 3) {
-    PRINT_INPUT_ERROR("save_potential should have 2 parameters.\n");
+  if (num_param != 4) {
+    PRINT_INPUT_ERROR("save_potential should have 3 parameters.\n");
   }
   if (!is_valid_int(param[1], &save_potential)) {
     PRINT_INPUT_ERROR("save_potential interval should be an integer.\n");
@@ -1331,4 +1331,10 @@ void Parameters::parse_save_potential(const char** param, int num_param)
   if (save_potential_format != 0 && save_potential_format != 1) {
     PRINT_INPUT_ERROR("save_potential format should be 0 or 1.");
   }  
+  if (!is_valid_int(param[3], &save_potential_restart)) {
+    PRINT_INPUT_ERROR("save_potential save restart should be an integer.\n");
+  }
+  if (save_potential_restart != 0 && save_potential_restart != 1) {
+    PRINT_INPUT_ERROR("save_potential save restart should be 0 or 1.");
+  }  
 }

src/main_nep/parameters.cuh

@@ -31,7 +31,8 @@ public:
   int population_size;    // population size for SNES
   int maximum_generation; // maximum number of generations for SNES;
   int save_potential;     // number of generations between writing a checkpoint nep.txt file. 
-  int save_potential_format;  // format of checkpoint nep.txt file name
+  int save_potential_format;   // format of checkpoint nep.txt file name
+  int save_potential_restart;  // if restart files should be written or not. 0=no, 1=yes
   int num_neurons1;       // number of nuerons in the 1st hidden layer (only one hidden layer)
   int basis_size_radial;  // for nep3
   int basis_size_angular; // for nep3

src/main_nep/snes.cu

@@ -360,7 +360,7 @@ void SNES::compute(Parameters& para, Fitness* fitness_function)
         output_mu_and_sigma(para, filename);
       }
       // Optionally save the nep.restart file at the same time as save_potential
-      if (0 == (n + 1) % para.save_potential) {
+      if (0 == (n + 1) % para.save_potential && para.save_potential_restart) {
         std::string restart_file;
         fitness_function->get_save_potential_label(para, n, restart_file);
         restart_file += ".restart";