change "rotcons" to "rotconsts"

berquist · berquist · commit ebff98a7d0da · 2022-07-10T21:39:06.000-04:00
see #256 (comment)
diff --git a/cclib/parser/data.py b/cclib/parser/data.py
@@ -75,7 +75,7 @@ class ccData:
         optstatus -- optimization status for each set of atomic coordinates (array[1])
         polarizabilities -- (dipole) polarizabilities, static or dynamic (list of arrays[2])
         pressure -- pressure used for Thermochemistry (float, atm)
-        rotcons -- rotational constants (array[2], GHz)
+        rotconsts -- rotational constants (array[2], GHz)
         scancoords -- geometries of each scan step (array[3], angstroms)
         scanenergies -- energies of potential energy surface (list)
         scannames -- names of variables scanned (list of strings)
@@ -158,7 +158,7 @@ class ccData:
        "optstatus":        Attribute(numpy.ndarray,    'status',                      'optimization'),
        "polarizabilities": Attribute(list,             'polarizabilities',            'N/A'),
        "pressure":         Attribute(float,            'pressure',                    'properties'),
-       "rotcons":          Attribute(numpy.ndarray,    'rotational constants',        'atoms:coords:rotconsts'),
+       "rotconsts":        Attribute(numpy.ndarray,    'rotational constants',        'atoms:coords:rotconsts'),
        "scancoords":       Attribute(numpy.ndarray,    'step geometry',               'optimization:scan'),
        "scanenergies":     Attribute(list,             'PES energies',                'optimization:scan'),
        "scannames":        Attribute(list,             'variable names',              'optimization:scan'),
diff --git a/cclib/parser/gaussianparser.py b/cclib/parser/gaussianparser.py
@@ -2261,15 +2261,15 @@ def extract_charges_spins(line,prop):
         # Rotational constants (GHZ): ************ 12.73690 12.73690
         # Note: rotational constant will be converted to wavenumber units (1/cm) to standardize across parsers
         if line[:27] == ' Rotational constants (GHZ)':
-            if not hasattr(self, "rotcons"):
-                self.rotcons = []
+            if not hasattr(self, "rotconsts"):
+                self.rotconsts = []
             splits = line.split()
 
             # Determine if the molecule is linear and only has two constants
             if '*' in line:  # linear molecule
-                self.rotcons.append([0.0]+[float(splits[i]) for i in (-2, -1)])
+                self.rotconsts.append([0.0]+[float(splits[i]) for i in (-2, -1)])
             else:
-                self.rotcons.append([float(splits[i]) for i in (-3, -2, -1)])
+                self.rotconsts.append([float(splits[i]) for i in (-3, -2, -1)])
 
         # Extract Molecular Mass (in amu)
         # Example:
diff --git a/cclib/parser/mopacparser.py b/cclib/parser/mopacparser.py
@@ -172,14 +172,14 @@ def extract(self, inputfile, line):
         if line[0:40] == '          ROTATIONAL CONSTANTS IN CM(-1)':
             blankline = inputfile.next()
             rotinfo = inputfile.next()
-            if not hasattr(self, "rotcons"):
-                self.rotcons = []
+            if not hasattr(self, "rotconsts"):
+                self.rotconsts = []
             broken = rotinfo.split()
             # leave the rotational constants in Hz
             a = float(broken[2])
             b = float(broken[5])
             c = float(broken[8])
-            self.rotcons.append([a, b, c])
+            self.rotconsts.append([a, b, c])
 
         # Start of the IR/Raman frequency section.
         # Example:
