further fixes

calphy/alchemy.py

@@ -160,7 +160,7 @@ def run_integration(self, iteration=1):
 
         lmp.command("velocity          all create %f %d mom yes rot yes dist gaussian"%(self.calc._temperature, np.random.randint(1, 10000)))
         # Integrator & thermostat.
-        if self.calc._npt:
+        if self.calc.npt:
             lmp.command("fix             f1 all npt temp %f %f %f %s %f %f %f"%(self.calc._temperature, self.calc._temperature, 
                 self.calc.md.thermostat_damping[1], self.iso, self.calc._pressure, self.calc._pressure, self.calc.md.barostat_damping[1]))        
         else:

calphy/input.py

@@ -251,7 +251,7 @@ def _validate_temperature(self) -> 'Input':
             if self._temperature_high is None:
                 self._temperature_high = 2*temp[0]
         elif np.shape(self.temperature) == (2,):
-            temp = self.temperature_input
+            temp = self.temperature
             self._temperature = temp[0]
             self._temperature_stop = temp[1]
             if self._temperature_high is None:
@@ -557,11 +557,12 @@ def _convert_legacy_inputfile(file):
                                 "melting_cycle", "equilibration_control", "folder_prefix", "temperature_high"]:
                     if key in ci.keys():
                         calc[key] = ci[key]
+                #print(combo)
                 calc["lattice"] = str(combo[0]["lattice"])
                 calc["lattice_constant"] = float(combo[0]["lattice_constant"])
                 calc["reference_phase"] = str(combo[0]["reference_phase"])
-                calc["pressure"] = float(combo[1])
-                calc["temperature"] = float(combo[2])
+                calc["pressure"] = _to_float(combo[1])
+                calc["temperature"] = _to_float(combo[2])
                 calculations.append(calc)
 
     newdata = {}
@@ -571,4 +572,23 @@ def _convert_legacy_inputfile(file):
     warnings.warn(f'Old style input file calphy < v2 found. Converted input in {outfile}. Please check!')
     with open(outfile, 'w') as fout:
         yaml.safe_dump(newdata, fout)
-    return outfile 
+    return outfile
+
+
+def _to_str(val):
+    if np.isscalar(val):
+        return str(val)
+    else:
+        return [str(x) for x in val] 
+
+def _to_int(val):
+    if np.isscalar(val):
+        return int(val)
+    else:
+        return [int(x) for x in val] 
+
+def _to_float(val):
+    if np.isscalar(val):
+        return float(val)
+    else:
+        return [float(x) for x in val] 

calphy/phase.py

@@ -804,7 +804,7 @@ def reversible_scaling(self, iteration=1):
         lmp = ph.remap_box(lmp, self.lx, self.ly, self.lz)
 
         #set thermostat and run equilibrium
-        if self.calc._npt:
+        if self.calc.npt:
             lmp.command("fix               f1 all npt temp %f %f %f %s %f %f %f"%(t0, t0, self.calc.md.thermostat_damping[1], 
                 self.iso, pi, pi, self.calc.md.barostat_damping[1]))
         else:
@@ -818,7 +818,7 @@ def reversible_scaling(self, iteration=1):
         lmp.command("variable         ycm equal xcm(all,y)")
         lmp.command("variable         zcm equal xcm(all,z)")
 
-        if self.calc._npt:
+        if self.calc.npt:
             lmp.command("fix               f1 all npt temp %f %f %f %s %f %f %f fixedpoint ${xcm} ${ycm} ${zcm}"%(t0, t0, self.calc.md.thermostat_damping[1], 
                 self.iso, pi, pi, self.calc.md.barostat_damping[1]))
         else: