Add resume support to HybridTop simulation unit (#1774)

* Add resume support for HybridTop multistate simulations

---------

Co-authored-by: Josh Horton <Josh.Horton@newcastle.ac.uk>

Author: IAlibay

src/openfe/data/_registry.py

@@ -17,8 +17,15 @@
     fname="industry_benchmark_systems.zip",
     known_hash="sha256:2bb5eee36e29b718b96bf6e9350e0b9957a592f6c289f77330cbb6f4311a07bd",
 )
+zenodo_resume_data = dict(
+    base_url="doi:10.5281/zenodo.18331259",
+    fname="multistate_checkpoints.zip",
+    known_hash="md5:6addeabbfa37fd5f9114e3b043bfa568",
+)
+
 zenodo_data_registry = [
     zenodo_rfe_simulation_nc,
     zenodo_t4_lysozyme_traj,
     zenodo_industry_benchmark_systems,
+    zenodo_resume_data,
 ]

src/openfe/protocols/openmm_rfe/_rfe_utils/multistate.py

@@ -32,7 +32,13 @@ class HybridCompatibilityMixin:
     unsampled endpoints have a different number of degrees of freedom.
     """
 
-    def __init__(self, *args, hybrid_system, hybrid_positions, **kwargs):
+    def __init__(
+        self,
+        *args,
+        hybrid_system: openmm.System | None = None,
+        hybrid_positions: unit.Quantity | None = None,
+        **kwargs
+    ):
         self._hybrid_system = hybrid_system
         self._hybrid_positions = hybrid_positions
         super(HybridCompatibilityMixin, self).__init__(*args, **kwargs)
@@ -167,7 +173,13 @@ class HybridRepexSampler(HybridCompatibilityMixin,
     number of positions
     """
 
-    def __init__(self, *args, hybrid_system, hybrid_positions, **kwargs):
+    def __init__(
+        self,
+        *args,
+        hybrid_system: openmm.System | None = None,
+        hybrid_positions: unit.Quantity | None = None,
+        **kwargs
+    ):
         super(HybridRepexSampler, self).__init__(
             *args,
             hybrid_system=hybrid_system,
@@ -182,7 +194,13 @@ class HybridSAMSSampler(HybridCompatibilityMixin, sams.SAMSSampler):
     of positions
     """
 
-    def __init__(self, *args, hybrid_system, hybrid_positions, **kwargs):
+    def __init__(
+        self,
+        *args,
+        hybrid_system: openmm.System | None = None,
+        hybrid_positions: unit.Quantity | None = None,
+        **kwargs
+    ):
         super(HybridSAMSSampler, self).__init__(
             *args,
             hybrid_system=hybrid_system,
@@ -197,7 +215,13 @@ class HybridMultiStateSampler(HybridCompatibilityMixin,
     MultiStateSampler that supports unsample end states with a different
     number of positions
     """
-    def __init__(self, *args, hybrid_system, hybrid_positions, **kwargs):
+    def __init__(
+        self,
+        *args,
+        hybrid_system: openmm.System | None = None,
+        hybrid_positions: unit.Quantity | None = None,
+        **kwargs
+    ):
         super(HybridMultiStateSampler, self).__init__(
             *args,
             hybrid_system=hybrid_system,