Improve string parsing in reaction.delta method (duartegroup#325)

* Improve string parsing in reaction.delta method

- Improved string parsing that all synonyms for double dagger can be used
- Added tests that determine if right energy is chosen

* Template (duartegroup#326)

* Added changelog

---------

Co-authored-by: Tom Young <[email protected]>

README.md

@@ -95,3 +95,4 @@ If **autodE** is used in a publication please consider citing the [paper](https:
 - Jonathon Vandezande ([@jevandezande](https://github.com/jevandezande))
 - Shoubhik Maiti ([@shoubhikraj](https://github.com/shoubhikraj))
 - Daniel Hollas ([@danielhollas](https://github.com/danielhollas))
+- Nils Heunemann ([@nilsheunemann](https://github.com/NilsHeunemann))

autode/reactions/reaction.py

@@ -431,10 +431,17 @@ def delta(self, delta_type: str) -> Optional[Energy]:
         """
 
         def delta_type_matches(*args):
-            return any(s in delta_type.lower() for s in args)
+            return any(
+                s
+                in delta_type.lower()
+                .replace("ddagger", "")
+                .replace("double dagger", "")
+                for s in args
+            )
 
         def is_ts_delta():
-            return delta_type_matches("ddagger", "‡", "double dagger")
+            ts_synonyms = ["ddagger", "‡", "double dagger"]
+            return any(s in delta_type.lower() for s in ts_synonyms)
 
         # Determine the species on the left and right-hand sides of the equation
         lhs: List[Species] = self.reacs

doc/changelog.rst

@@ -13,6 +13,9 @@ Bug Fixes
 *********
 - ...
 
+Usability improvements/Changes
+******************************
+- Added consistent aliases for double dagger across all energies in :code:`autode.reaction.delta`
 
 1.4.2
 ------

tests/test_reaction_class.py

@@ -481,6 +481,36 @@ def test_barrierless_h_g():
     assert np.isclose(rxn.delta("G‡"), 0.7)  # -2+0.6 -> -1+0.3   --> ∆ = 0.7
 
 
+@pytest.mark.parametrize("energy_syn", ["E", "Energy"])
+@pytest.mark.parametrize("enthalpy_syn", ["H", "Enthalpy"])
+@pytest.mark.parametrize("free_syn", ["G", "free energy", "free_energy"])
+@pytest.mark.parametrize("ts_syn", ["ddagger", "‡", "double dagger"])
+def test_energy_synonyms(energy_syn, enthalpy_syn, free_syn, ts_syn):
+    a = Reactant(atoms=[Atom("H"), Atom("H", x=0.7, y=0.7), Atom("H", x=1.0)])
+    a.energies.extend(
+        [PotentialEnergy(-2), EnthalpyCont(0.2), FreeEnergyCont(0.6)]
+    )
+
+    b = Product(atoms=[Atom("H"), Atom("H", x=-1.0), Atom("H", x=1.0)])
+    b.energies.extend(
+        [PotentialEnergy(-1), EnthalpyCont(0.1), FreeEnergyCont(0.3)]
+    )
+
+    rxn = reaction.Reaction(a, b)
+    # Test potential energies
+    assert np.isclose(rxn.delta(energy_syn + ts_syn), 1.0)
+
+    # Test enthalpies
+    assert np.isclose(
+        rxn.delta(enthalpy_syn + ts_syn), 0.9
+    )  # -2+0.2 -> -1+0.1   --> ∆ = 0.9
+
+    # Test free energies
+    assert np.isclose(
+        rxn.delta(free_syn + ts_syn), 0.7
+    )  # -2+0.6 -> -1+0.3   --> ∆ = 0.7
+
+
 def test_same_composition():
     r1 = reaction.Reaction(
         Reactant(atoms=[Atom("C"), Atom("H", x=1)]),