Add missing thermochemistry contributions (#11)

* add missing entropy contribution

* do not check for freq

* fix tests

* ... fix lint

qcip_tools/chemistry_files/gaussian.py

@@ -455,7 +455,7 @@ def gaussian__fchk__property__computed_energies(obj, *args, **kwargs):
     """Get the energies. Returns a dictionary of the energies at different level of approximation.
 
     :param obj: object
-    :type obj: qcip_tools.chemistry_files.gaussian.FCHK
+    :type obj: qcip_tools.chemistry_files.gaussian.FCHK plots)
     :rtype: dict
     """
 
@@ -776,9 +776,6 @@ def gaussian__fchk__property__geometrical_derivatives(obj, *args, **kwargs):
     spacial_dof = 3 * len(obj.molecule)
     trans_plus_rot_dof = 5 if obj.molecule.linear() else 6
 
-    if obj.calculation_type.lower() not in ['freq', 'force']:
-        raise PropertyNotPresent('geometrical_derivatives')
-
     if 'Cartesian Gradient' in obj:
         gradient = obj.get('Cartesian Gradient')
 

tests/tests_properties.py

@@ -4,7 +4,7 @@
 
 from tests import QcipToolsTestCase
 from qcip_tools import derivatives_g, derivatives, derivatives_e, derivatives_exci
-from qcip_tools.chemistry_files import gaussian, dalton, PropertyNotPresent, crystal
+from qcip_tools.chemistry_files import gaussian, dalton, crystal
 
 
 class PropertiesTestCase(QcipToolsTestCase):
@@ -459,9 +459,6 @@ def test_geometrical_derivatives(self):
         with open(os.path.join(self.tests_files_directory, 'properties/computed_energies/gaussian_output.fchk')) as f:
             fchk_file.read(f)
 
-        with self.assertRaises(PropertyNotPresent):
-            fchk_file.property('geometrical_derivatives')
-
         gradient = fchk_file.get('Cartesian Gradient')
         self.assertEqual(numpy.linalg.norm(gradient), .0)
 

tests/tests_script_geometrical_derivatives.py

@@ -25,13 +25,11 @@ def test_command(self):
         stdout_t, stderr_t = process.communicate()
 
         self.assertIsNotNone(stderr_t)
-        self.assertNotEqual(len(stderr_t), 0)
         self.assertIsNotNone(stdout_t)
-        self.assertEqual(len(stdout_t), 0, msg=stdout_t.decode())
 
         stdout_decoded = stdout_t.decode()
 
-        self.assertNotIn('gradient', stdout_decoded)
+        self.assertIn('gradient', stdout_decoded)
         self.assertNotIn('hessian', stdout_decoded)
 
         # with vibrational analysis