Merge branch 'main' into multi_map

feflow/settings/nonequilibrium_cycling.py

@@ -9,7 +9,7 @@
     OpenFFPartialChargeSettings,
 )
 
-from gufe.settings import Settings
+from gufe.settings import Settings, OpenMMSystemGeneratorFFSettings
 from pydantic.v1 import root_validator
 from openfe.protocols.openmm_utils.omm_settings import (
     OpenMMSolvationSettings,
@@ -58,7 +58,7 @@ class Config:
     forcefield_cache: Optional[str] = (
         "db.json"  # TODO: Remove once it has been integrated with openfe settings
     )
-
+    forcefield_settings: OpenMMSystemGeneratorFFSettings
     # Solvation settings
     solvation_settings: OpenMMSolvationSettings
     partial_charge_settings: OpenFFPartialChargeSettings

feflow/tests/test_nonequilibrium_cycling.py

@@ -5,8 +5,12 @@
 import pytest
 
 from feflow.protocols import NonEquilibriumCyclingProtocol
+from feflow.settings import NonEquilibriumCyclingSettings
 from gufe.protocols.protocoldag import ProtocolDAGResult, execute_DAG
 from gufe.protocols.protocolunit import ProtocolUnitResult
+from gufe.tokenization import JSON_HANDLER
+
+import json
 
 
 def partial_charges_config():
@@ -605,3 +609,16 @@ def _assign_random_partial_charges(offmol: Molecule, seed: int = 42):
 
         # Finally check that the charges are as expected
         _check_htf_charges(htf, benzene_orig_charges, toluene_orig_charges)
+
+
+def test_settings_round_trip():
+    """
+    Make sure we can round trip the settings class to and from json,
+    related to <https://github.com/OpenFreeEnergy/feflow/issues/87>.
+    """
+    neq_settings = NonEquilibriumCyclingProtocol.default_settings()
+    neq_json = json.dumps(neq_settings.dict(), cls=JSON_HANDLER.encoder)
+    neq_settings_2 = NonEquilibriumCyclingSettings.parse_obj(
+        json.loads(neq_json, cls=JSON_HANDLER.decoder)
+    )
+    assert neq_settings == neq_settings_2