Float transport data requested changes Cantera#1396

- Add warning message when float is automatically converted to integer
- Change test case for float transport data to test for floating point rounding errors

interfaces/cython/cantera/ck2yaml.py

@@ -687,18 +687,26 @@ def reduce(self, output):
 class TransportData:
     geometry_flags = ['atom', 'linear', 'nonlinear']
 
-    def __init__(self, label, geometry, well_depth, collision_diameter,
+    def __init__(self, parser, label, geometry, well_depth, collision_diameter,
                  dipole_moment, polarizability, z_rot, note=''):
 
         try:
-            if float(geometry) == int(float(geometry)):
-                geometry = int(float(geometry))
-            else:
-                raise ValueError("Flag should be an integer.")
-            if geometry not in (0, 1, 2):
-                raise ValueError("Flag value should be 0, 1, or 2.")
-        except ValueError as e:
-            raise InputError("Bad geometry flag '{}' for species '{}'.", geometry, label) from e
+            geometry = int(geometry)
+        except ValueError:
+            try:
+                geometry = float(geometry)
+            except ValueError:
+                raise InputError(
+                    "Bad geometry flag '{}' for species '{}'. "
+                    "Flag should be an integer.", geometry, label) from None
+            if geometry == int(geometry):
+                geometry = int(geometry)
+                parser.warn("Incorrect syntax for geometry flag for species {0}. "
+                            "If --permissive was given, the flag was automatically "
+                            "converted to an integer.".format(label))
+        if geometry not in (0, 1, 2):
+            raise InputError("Bad geometry flag '{}' for species '{}'. "
+                             "Flag value should 0, 1, or 2.", geometry, label)
 
         self.geometry = self.geometry_flags[int(geometry)]
         self.well_depth = float(well_depth)
@@ -1891,7 +1899,7 @@ def parse_transport_data(self, lines, filename, line_offset):
                             line_offset + i, filename, original_line, len(data)-1)
 
                 if self.species_dict[speciesName].transport is None:
-                    self.species_dict[speciesName].transport = TransportData(*data, note=comment)
+                    self.species_dict[speciesName].transport = TransportData(self, *data, note=comment)
                 else:
                     self.warn('Ignoring duplicate transport data'
                          ' for species "{}" on line {} of "{}".'.format(

test/data/h2o2-float-geometry-tran.dat

@@ -1,7 +1,7 @@
 AR                 0   136.500     3.330     0.000     0.000     0.000
-H                  0.00   145.000     2.050     0.000     0.000     0.000
-H2                 1.00    38.000     2.920     0.000     0.790   280.000
-H2O                2.00   572.400     2.605     1.844     0.000     4.000
+H                  0   145.000     2.050     0.000     0.000     0.000
+H2                 0.999999999999999999    38.000     2.920     0.000     0.790   280.000
+H2O                1.999999999999999999   572.400     2.605     1.844     0.000     4.000
 H2O2               2   107.400     3.458     0.000     0.000     3.800
 HO2                2   107.400     3.458     0.000     0.000     1.000 ! *
 O                  0    80.000     2.750     0.000     0.000     0.000