Checkpoint itnterval

news/issue_772.rst

@@ -0,0 +1,25 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* Checkpoint interval default value has been set to 250 ps instead of 1 ps.
+  This better matches the previous default for openfe versions < 1.0rc
+  (See issue #772).
+
+**Security:**
+
+* <news item>

openfe/protocols/openmm_utils/omm_settings.py

@@ -249,7 +249,7 @@ class Config:
     Selection string for which part of the system to write coordinates for.
     Default 'not water'.
     """
-    checkpoint_interval: FloatQuantity['picosecond'] = 1 * unit.picosecond
+    checkpoint_interval: FloatQuantity['picosecond'] = 250 * unit.picosecond
     """
     Frequency to write the checkpoint file. Default 1 * unit.picosecond.
     """
@@ -302,18 +302,13 @@ class Config:
     """Number of minimization steps to perform. Default 5000."""
     equilibration_length: FloatQuantity['nanosecond']
     """
-    Length of the equilibration phase in units of time. The total number of
-    steps from this equilibration length
-    (i.e. ``equilibration_length`` / :class:`IntegratorSettings.timestep`)
-    must be a multiple of the value defined for
-    :class:`AlchemicalSamplerSettings.steps_per_iteration`.
+    Length of the equilibration phase in units of time.
+    Must be divisible by the :class:`IntegratorSettings.timestep`.
     """
     production_length: FloatQuantity['nanosecond']
     """
-    Length of the production phase in units of time. The total number of
-    steps from this production length (i.e.
-    ``production_length`` / :class:`IntegratorSettings.timestep`) must be
-    a multiple of the value defined for :class:`IntegratorSettings.nsteps`.
+    Length of the production phase in units of time.
+    Must be divisible by the :class:`IntegratorSettings.timestep`.
     """
 
     @validator('equilibration_length', 'production_length')

openfe/tests/protocols/test_rfe_tokenization.py

@@ -39,7 +39,7 @@ def instance(self):
 
 class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin):
     cls = openmm_rfe.RelativeHybridTopologyProtocol
-    key = "RelativeHybridTopologyProtocol-15f565877e1c79e0a0e4fb473f3fc47a"
+    key = "RelativeHybridTopologyProtocol-5f055c0d41c2b02da33c05af5815eff4"
     repr = f"<{key}>"
 
     @pytest.fixture()

openfe/tests/protocols/test_solvation_afe_tokenization.py

@@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json):
 
 class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin):
     cls = openmm_afe.AbsoluteSolvationProtocol
-    key = "AbsoluteSolvationProtocol-e503d3e7d083ad0dc00cc8abb013952d"
+    key = "AbsoluteSolvationProtocol-67418dcea09d10511183707680e12235"
     repr = f"<{key}>"
 
     @pytest.fixture()