fixing output formating for orientational entropy

Author: skfegan

CodeEntropy/entropy/nodes/orientational.py

@@ -64,15 +64,16 @@ def run(self, shared_data: MutableMapping[str, Any], **_: Any) -> Dict[str, Any]
             symmetry = symmetry_number[group_id]
             line = linear[group_id]
 
-            results[group_id] = oe.calculate_orientational(
+            result_value = oe.calculate_orientational(
                 neighbor,
                 symmetry,
                 line,
             )
+            results[group_id] = result_value
 
             if reporter is not None:
                 reporter.add_results_data(
-                    group_id, highest_level, "Orientational", results
+                    group_id, highest_level, "Orientational", result_value
                 )
 
         shared_data["orientational_entropy"] = results

CodeEntropy/entropy/orientational.py

@@ -89,7 +89,7 @@ def calculate_orientational(
         total = self._gas_constant * math.log(omega)
         logger.debug("Orientational entropy total: %s", total)
 
-        return OrientationalEntropyResult(total=float(total))
+        return total
 
     @staticmethod
     def _omega(neighbour_count: int, symmetry: int, linear: bool) -> float:

tests/unit/CodeEntropy/entropy/test_graph.py

@@ -11,11 +11,13 @@ def test_build_creates_expected_nodes_and_edges():
     assert set(g._nodes.keys()) == {
         "vibrational_entropy",
         "configurational_entropy",
+        "orientational_entropy",
         "aggregate_entropy",
     }
 
     assert g._graph.has_edge("vibrational_entropy", "aggregate_entropy")
     assert g._graph.has_edge("configurational_entropy", "aggregate_entropy")
+    assert g._graph.has_edge("orientational_entropy", "aggregate_entropy")
 
 
 def test_execute_runs_nodes_in_topological_order_and_merges_dict_outputs(shared_data):

tests/unit/CodeEntropy/entropy/test_orientational_entropy.py

@@ -2,25 +2,33 @@
 
 from CodeEntropy.entropy.orientational import OrientationalEntropy
 
+_GAS_CONST: float = 8.3144598484848
+
 
 def test_orientational_negative_count_raises():
-    oe = OrientationalEntropy(None, None, None, None, None)
+    oe = OrientationalEntropy(_GAS_CONST)
     with pytest.raises(ValueError):
         oe.calculate_orientational(-1, 1, False)
 
 
 def test_orientational_zero_count_contributes_zero():
-    oe = OrientationalEntropy(None, None, None, None, None)
+    oe = OrientationalEntropy(_GAS_CONST)
     assert oe.calculate_orientational(0, 1, False) == 0.0
 
 
 def test_omega_linear():
-    oe = OrientationalEntropy(None, None, None, None, None)
+    oe = OrientationalEntropy(_GAS_CONST)
     omega = oe._omega(6, 2, True)
     assert omega == 3.0
 
 
+def test_omega_nonlinear():
+    oe = OrientationalEntropy(_GAS_CONST)
+    omega = oe._omega(6, 2, False)
+    assert omega == pytest.approx(13.02482)
+
+
 def test_omega_no_symmetry():
-    oe = OrientationalEntropy(None, None, None, None, None)
+    oe = OrientationalEntropy(_GAS_CONST)
     omega = oe._omega(6, 0, False)
     assert omega == 1.0