Remove confusing 0 in naming restart files

src/MGmol.cc

@@ -1112,7 +1112,6 @@ void MGmol<OrbitalsType>::dumpRestart()
 
         // create restart file
         std::string filename(std::string(ct.out_restart_file));
-        if (ct.out_restart_file_naming_strategy) filename += "0";
         HDFrestart h5restartfile(
             filename, myPEenv, gdim, ct.out_restart_file_type);
 

src/md.cc

@@ -242,9 +242,12 @@ int MGmol<OrbitalsType>::dumpMDrestartFile(OrbitalsType& orbitals, Ions& ions,
     std::string filename(std::string(ct.out_restart_file));
     // add an integer corresponding to attempt number/count
     // to allow several attempts at creating and writing file
-    std::stringstream s;
-    s << count;
-    filename += s.str();
+    if (count > 0)
+    {
+        std::stringstream s;
+        s << count;
+        filename += s.str();
+    }
 
     HDFrestart h5file(filename, myPEenv, gdim, ct.out_restart_file_type);
 

tests/MD_D72/test.py

@@ -42,7 +42,7 @@
     print(line)
 
 #run MD
-command = "ls -ld snapshot0* | awk '{ print $9 }' | tail -n1"
+command = "ls -ld snapshot* | awk '{ print $9 }' | tail -n1"
 print(command)
 restart_file = subprocess.check_output(command,shell=True)
 restart_file=str(restart_file[:-1],'utf-8')

tests/MD_MVP/md.cfg

@@ -34,6 +34,6 @@ solver=MVP
 nb_inner_it=1
 mixing=1.
 [Restart]
-input_filename=wave.out
+input_filename=snapshotMVP
 input_level=3
 output_level=3

tests/MD_MVP/test.py

@@ -42,20 +42,20 @@
 
 #run MD
 for i in range(2):
-  command = "ls -ld snapshot0* | awk '{ print $9 }' | tail -n1"
+  command = "ls -ld snapshot* | awk '{ print $9 }' | tail -n1"
   print(command)
   restart_file = subprocess.check_output(command,shell=True)
   restart_file=str(restart_file[:-1],'utf-8')
   print(restart_file)
 
-  os.rename(restart_file, 'wave.out')
+  os.rename(restart_file, 'snapshotMVP')
 
   #run MGmol
   command = "{} {} -c {} -i {}".format(mpicmd,exe,inp2,coords)
   output2 = subprocess.check_output(command,shell=True)
 
   #remove used restart files
-  shutil.rmtree('wave.out')
+  shutil.rmtree('snapshotMVP')
 
   #analyse mgmol standard output
   lines=output2.split(b'\n')
@@ -81,7 +81,7 @@
         sys.exit(1)
 
 #remove last restart files
-command = "ls -ld snapshot0* | awk '{ print $9 }' | tail -n1"
+command = "ls -ld snapshot* | awk '{ print $9 }' | tail -n1"
 restart_file = subprocess.check_output(command,shell=True)
 restart_file=str(restart_file[:-1],'utf-8')
 shutil.rmtree(restart_file)

tests/ShortSighted/test.py

@@ -42,7 +42,7 @@
     print(line)
 
 #run MD
-command = "ls -ld snapshot0* | awk '{ print $9 }' | tail -n1"
+command = "ls -ld snapshot* | awk '{ print $9 }' | tail -n1"
 print(command)
 restart_file = subprocess.check_output(command,shell=True)
 restart_file=str(restart_file[:-1],'utf-8')