Multistate analysis fix

environment.yml

@@ -27,7 +27,7 @@ dependencies:
   - click
   - typing-extensions
   - openmm >=8.0.0,!=8.1.0,<8.2.0
-  - openmmtools
+  - openmmtools <0.24.1
   - openmmforcefields
   - perses>=0.10.3
   - pooch

openfe/protocols/openmm_rfe/equil_rfe_methods.py

@@ -1159,7 +1159,7 @@ def structural_analysis(scratch, shared) -> dict:
                 data["protein_2D_RMSD"], dtype=np.float32
             ),
             time_ps=np.asarray(
-                data["time(ps)"], dtype=np.int32
+                data["time(ps)"], dtype=np.float32
             ),
         )
 

openfe/tests/protocols/test_openmm_rfe_slow.py

@@ -1,7 +1,7 @@
 # This code is part of OpenFE and is licensed under the MIT license.
 # For details, see https://github.com/OpenFreeEnergy/openfe
 import numpy as np
-from numpy.testing import assert_equal
+from numpy.testing import assert_allclose
 from gufe.protocols import execute_DAG
 import pytest
 from openff.units import unit
@@ -111,9 +111,7 @@ def test_openmm_run_engine(benzene_vacuum_system, platform,
             assert key in structural_data.keys()
 
         # 6 frames being written to file
-        # Note: the values of this next test are wrong, but in an expected way
-        # See: https://github.com/OpenFreeEnergy/openfe_analysis/issues/33
-        assert_equal(structural_data['time_ps'], [0, 50, 100, 150, 200, 250])
+        assert_allclose(structural_data['time_ps'], [0.0, 0.02, 0.04, 0.06, 0.08, 0.1])
         assert structural_data['ligand_RMSD'].shape == (11, 6)
         assert structural_data['ligand_COM_drift'].shape == (11, 6)
         # No protein so should be empty