Fix minor bugs and improve python3 support

tools/displace.py

@@ -1031,7 +1031,7 @@ def read_OpenMX_input(file_original):
 
     #errors
     if nat == 0:
-        print "Could not read dat file properly."
+        print("Could not read dat file properly.")
         exit(1)
 
 
@@ -1063,7 +1063,7 @@ def write_OpenMX_input(prefix, counter, nzerofills, disp, lavec, file_in):
     conv_inv = np.linalg.inv(conv)
 
     for i in range(nat):
-        print np.dot(conv_inv, disp[i]) 
+        print(np.dot(conv_inv, disp[i]))
 
     disp[disp < 0] += 1
 

tools/extract.py

@@ -512,7 +512,7 @@ def get_energies_QE(pwout_file):
                 found_tag = True
 
     if not found_tag:
-        print("%s tag not found in %s" % (search_tag, search_target))
+        print("%s tag not found in %s" % (search_tag, pwout_file))
         exit(1)
 
     return np.array(etot, dtype=np.float)
@@ -904,7 +904,6 @@ def print_atomicforces_LAMMPS(lammps_files, nat,
 
 
 
-
 """OpenMX"""
 # Function for OpenMX 
 def read_outfile(out_file, nat, column):
@@ -1214,11 +1213,20 @@ def refold(x):
             disp_conv_factor = 1.0
             energy_conv_factor = 1.0
 
-        else:
+        elif options.unitname == "Rydberg":
             convert_unit = True
             disp_conv_factor = 1.0 / Bohr_radius
             energy_conv_factor = 1.0 / Rydberg_to_eV
 
+        elif options.unitname == "Hartree":
+            convert_unit = True
+            disp_conv_factor = 1.0 / Bohr_radius
+            energy_conv_factor = 0.5 / Rydberg_to_eV
+
+        else:
+            print("Error : Invalid option for --unit")
+            exit(1)
+
 
     elif options.OpenMX:
         code = "OpenMX"
@@ -1241,7 +1249,10 @@ def refold(x):
             disp_conv_factor = 1.0 / Bohr_radius
             energy_conv_factor = 1.0
             force_conv_factor = 1.0
-
+
+        else:
+            print("Error : Invalid option for --unit")
+            exit(1)
 
     if options.OpenMX is None:
         force_conv_factor = energy_conv_factor / disp_conv_factor