Add Equilibration Layer

openff/evaluator/_tests/utils.py

@@ -257,6 +257,7 @@ def _copy_property_working_data(
     source_directory: str,
     uuid_prefix: str | list[str],
     destination_directory: str = ".",
+    suffix: str = "",
     include_data_files: bool = False,
 ):
     """
@@ -289,6 +290,8 @@ def _copy_property_working_data(
     # copy data files over from data_directory
     for path in abs_path.iterdir():
         if path.name.startswith(tuple(uuid_prefix)) and path.is_dir():
+            if suffix and not path.name.endswith(suffix):
+                continue
             dest_dir = destination_directory / path.name
             shutil.copytree(path, dest_dir)
 

openff/evaluator/client/client.py

@@ -280,6 +280,12 @@ class RequestResult(AttributeClass):
         default_value=PhysicalPropertyDataSet(),
     )
 
+    equilibrated_properties = Attribute(
+        docstring="The set of properties which have been successfully equilibrated.",
+        type_hint=PhysicalPropertyDataSet,
+        default_value=PhysicalPropertyDataSet(),
+    )
+
     exceptions = Attribute(
         docstring="The set of properties which have yet to be, or "
         "are currently being estimated.",

openff/evaluator/data/test/workflows/.gitignore

@@ -0,0 +1,2 @@
+*.dcd
+checkpoint_state.xml