Merge branch 'zst-bytes-compression' of github.com:OpenFreeEnergy/guf…

…e into zst-bytes-compression

.git-blame-ignore-revs

@@ -1,2 +1,4 @@
 # https://github.com/OpenFreeEnergy/gufe/pull/421 -- big auto format MMH
 d27100a5b7b303df155e2b6d7874883d105e24bf
+# https://github.com/OpenFreeEnergy/gufe/pull/431 -- fix some files that didn't get formatted MMH
+f8c49d59e756130a995d02dfe04d7a91acb1d791

.pre-commit-config.yaml

@@ -34,8 +34,3 @@ repos:
     - id: interrogate
       args: [--fail-under=28]
       pass_filenames: false
-- repo: https://github.com/asottile/pyupgrade
-  rev: v3.15.0
-  hooks:
-  - id: pyupgrade
-    args: ["--py39-plus"]

gufe/chemicalsystem.py

@@ -66,6 +66,42 @@ def components(self) -> dict[str, Component]:
         """
         return dict(self._components)
 
+    def component_diff(self, other) -> tuple[tuple[Component, ...], tuple[Component, ...]]:
+        """Compare the Components of this ChemicalSystem with the Components of another ChemicalSystem.
+
+        Parameters
+        ----------
+        other : ChemicalSystem
+            The ChemicalSystem to compare to.
+
+        Returns
+        -------
+        tuple[tuple[Component, ...], tuple[Component, ...]]
+            A tuple containing two tuples. The first tuple contains
+            the components that are unique to this ChemicalSystem, and
+            the second tuple contains the components that are unique
+            to the other ChemicalSystem.
+
+        Raises
+        ------
+        TypeError
+            If `other` is not an instance of `ChemicalSystem`.
+
+        """
+
+        if not isinstance(other, ChemicalSystem):
+            raise TypeError(
+                f"`other` must be an instance of `{ChemicalSystem.__qualname__}`, not `{other.__class__.__qualname__}`"
+            )
+
+        self_comps = set(self._components.values())
+        other_comps = set(other._components.values())
+
+        self_uniques = tuple(self_comps.difference(other_comps))
+        other_uniques = tuple(other_comps.difference(self_comps))
+
+        return (self_uniques, other_uniques)
+
     @property
     def name(self):
         """

gufe/tests/test_chemicalsystem.py

@@ -5,6 +5,7 @@
 import pytest
 
 from gufe import ChemicalSystem
+from gufe.components import ProteinComponent
 
 from .test_tokenization import GufeTokenizableTestsMixin
 
@@ -56,6 +57,32 @@ def test_hash_and_eq(prot_comp, solv_comp, toluene_ligand_comp):
     assert hash(c1) == hash(c2)
 
 
+def test_chemical_system_component_diff(solvated_complex, solvated_ligand):
+    comps_diff = solvated_complex.component_diff(solvated_ligand)
+
+    assert isinstance(comps_diff, tuple)
+
+    comps_complex, comps_ligand = comps_diff
+
+    assert isinstance(comps_complex, tuple)
+    assert isinstance(comps_ligand, tuple)
+
+    assert len(comps_complex) == 1
+    assert len(comps_ligand) == 0
+
+    assert isinstance(comps_complex[0], ProteinComponent)
+
+    # A.component_diff(B) equals the reversed output of B.component_diff(A)
+    assert solvated_complex.component_diff(solvated_ligand) == solvated_ligand.component_diff(solvated_complex)[::-1]
+
+
+def test_chemical_system_component_diff_incompatible_comparison(solvated_complex, phenol_ligand_comp):
+    with pytest.raises(
+        TypeError, match=r"`other` must be an instance of `ChemicalSystem`, not `SmallMoleculeComponent`"
+    ):
+        solvated_complex.component_diff(phenol_ligand_comp)
+
+
 def test_chemical_system_neq_1(solvated_complex, prot_comp):
     # wrong class
     assert solvated_complex != prot_comp