Change default filenames

LLNL · Mar 5, 2024 · ec3370e · ec3370e
1 parent 74eaa76
commit ec3370e
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Showing 6 changed files with 12 additions and 33 deletions.
diff --git a/src/Control.cc b/src/Control.cc
@@ -149,7 +149,6 @@ Control::Control()
     rom_offline                       = true; // TODO
     rom_online                        = false;
     rom_restore                       = false;
-    snapshot_basename                 = "coords.in_H2O_64_000000"; // TODO
 }
 
 void Control::setup(const MPI_Comm comm_global, const bool with_spin,
@@ -1911,12 +1910,6 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
 
         maxDistanceAtomicInfo_ = vm["Parallel.atomic_info_radius"].as<float>();
 
-        // ROM flags
-        //rom_offline = vm["ROM.offline"].as<bool>() ? 1 : 0;
-        //rom_online = vm["ROM.online"].as<bool>() ? 1 : 0;
-        //rom_restore = vm["ROM.restore"].as<bool>() ? 1 : 0;
-        //snapshot_basename = vm["atomicCoordinates"].as<std::vector<std::string>>()[0];
-
         // options not available in configure file
         lr_updates_type         = 0;
         precond_factor_computed = false;

diff --git a/src/Control.h b/src/Control.h
@@ -712,7 +712,6 @@ class Control
     bool rom_offline;
     bool rom_online;
     bool rom_restore;
-    std::string snapshot_basename;
 };
 
 #endif
diff --git a/src/MGmol.cc b/src/MGmol.cc
@@ -1143,17 +1143,17 @@ void MGmol<OrbitalsType>::cleanup()
 
         if (ierr < 0)
             os_ << "WARNING: writing restart data failed!!!" << std::endl;
-    }
 
-    // Save orbital snapshots
-    if (ct.rom_offline > 0 && ct.AtomsDynamic() == AtomsDynamicType::Quench)
-    {
-        ct.snapshot_basename = "coords.in_H2O_64_000000";
-        int ierr = save_orbital_snapshot(
-            ct.snapshot_basename + "_quench", *current_orbitals_);
+        // Save orbital snapshots
+        if (ct.rom_offline > 0 && ct.AtomsDynamic() == AtomsDynamicType::Quench)
+        {
+            ierr = save_orbital_snapshot(
+                filename, *current_orbitals_);
+
+            if (ierr < 0)
+                os_ << "WARNING: writing ROM snapshot data failed!!!" << std::endl;
+        }
 
-        if (ierr < 0)
-            os_ << "WARNING: writing ROM snapshot data failed!!!" << std::endl;
     }
 
     MPI_Barrier(comm_);

diff --git a/src/main.cc b/src/main.cc
@@ -305,16 +305,7 @@ int main(int argc, char** argv)
                 "Modulos or parameter to control how often clusters are "
                 "recomputed during md")("LoadBalancing.output_file",
                 po::value<string>()->default_value(""),
-                "Output file for dumping cluster information in vtk format")(
-                "ROM.offline",
-                po::value<bool>()->default_value(false),
-                "online phase in ROM")(
-                "ROM.online",
-                po::value<bool>()->default_value(false),
-                "online phase in ROM")(
-                "ROM.restore",
-                po::value<bool>()->default_value(false),
-                "restore phase in ROM");
+                "Output file for dumping cluster information in vtk format");
 
             // Hidden options, will be allowed in config file, but will not be
             // shown to the user.
@@ -443,10 +434,7 @@ int main(int argc, char** argv)
                 "approximation of density matrix. ")("DensityMatrix.tol",
                 po::value<float>()->default_value(1.e-7),
                 "tolerance, used in iterative DM computation convergence "
-                "criteria")(
-                "ROM.snapshot_basename", 
-                po::value<string>()->default_value(""),
-                "ROM snapshot basename");
+                "criteria");
 
             po::options_description cmdline_options;
             cmdline_options.add(generic);

diff --git a/src/md.cc b/src/md.cc
@@ -491,7 +491,7 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
         if (ct.rom_offline > 0)
         {
             int ierr = save_orbital_snapshot(
-                ct.snapshot_basename + "_MD" + std::to_string(mdstep), **orbitals);
+                ct.md_print_filename + "_mdstep" + std::to_string(mdstep), **orbitals);
 
             if (ierr < 0)
                 os_ << "WARNING md(): writing ROM snapshot data failed!!!" << std::endl;

diff --git a/src/rom.cc b/src/rom.cc
@@ -22,7 +22,6 @@
 template <class OrbitalsType>
 int MGmol<OrbitalsType>::save_orbital_snapshot(std::string file_path, OrbitalsType& orbitals)
 {
-    std::cout << "rom.cc: save_orbital_snapshot: " << file_path << std::endl;
     std::string snapshot_filename = file_path;
     struct stat s; 
     if (stat(file_path.c_str(), &s) == 0)