Fix issue 223 and add test (#294)

* fix issue 223 and add test

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* actually commit test molecules

* update releasehistory

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

docs/releasehistory.md

@@ -10,7 +10,14 @@ Releases follow the ``major.minor.micro`` scheme recommended by
 Releases are given with dates in DD-MM-YYYY format.
 
 <!--## Version / Date DD-MM-YYYY -->
-## Current development
+
+## 0.53.0 / 12-8-2024
+
+### Bugfixes
+* [PR #294:]: Fixes [a bug](https://github.com/openforcefield/openff-qcsubmit/issues/223) in ConformerRMSDFilter where automorphs are sometimes incorrectly handled, leading to incorrect atom mappings used in RMSD calculations.  
+
+
+## 0.52.0 / 22-07-2024
 
 ### API breaking changes
 * [PR #288:]: Adds a new named argument, `properties=False` to `QCSpec.qc_keywords`, changing it from a property to a method. 

openff/qcsubmit/_tests/results/test_filters.py

@@ -31,6 +31,7 @@
     SMILESFilter,
     UnperceivableStereoFilter,
 )
+from openff.qcsubmit.utils import get_data
 
 from . import RecordStatusEnum, SinglepointRecord
 
@@ -397,6 +398,18 @@ def test_rmsd_conformer_filter_canonical_order(monkeypatch):
     assert filtered_collection.n_results == 1
 
 
+def test_issue_223(monkeypatch):
+    mols = Molecule.from_file(get_data("issue_223_confs.sdf"))
+    result_collection = mock_optimization_result_collection(
+        {"http://localhost:442": mols}, monkeypatch
+    )
+
+    filtered_collection = result_collection.filter(ConformerRMSDFilter())
+
+    assert filtered_collection.n_molecules == 1
+    assert filtered_collection.n_results == 1
+
+
 @pytest.mark.parametrize(
     "rmsd_function_name",
     [