all to not water for writing (#431)

* all to not water for writing * Update test_rfe_tokenization.py * Update test_rfe_tokenization.py
OpenFreeEnergy · Jun 1, 2023 · 501aded · 501aded
1 parent 8617017
commit 501aded
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py
@@ -470,10 +470,10 @@ class Config:
     # reporter settings
     output_filename = 'simulation.nc'
     """Path to the storage file for analysis. Default 'simulation.nc'."""
-    output_indices = 'all'
+    output_indices = 'not water'
     """
     Selection string for which part of the system to write coordinates for.
-    Default 'all'.
+    Default 'not water'.
     """
     checkpoint_interval = 250 * unit.timestep
     """

diff --git a/openfe/tests/protocols/test_rfe_tokenization.py b/openfe/tests/protocols/test_rfe_tokenization.py
@@ -39,7 +39,7 @@ def instance(self):
 
 class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin):
     cls = openmm_rfe.RelativeHybridTopologyProtocol
-    key = "RelativeHybridTopologyProtocol-c72eb29e68b291fa5906faa45e3ead89"
+    key = "RelativeHybridTopologyProtocol-45f44c31d23550c88408489a162d145e"
     repr = f"<{key}>"
 
     @pytest.fixture()