[WIP] Fix RTHP results serialization and test results load

openfe/protocols/openmm_utils/multistate_analysis.py

@@ -125,8 +125,9 @@
         """
         # Do things that get badly cached later
         self._replica_states = self.analyzer.reporter.read_replica_thermodynamic_states()
-        self._equil_iters = self.analyzer.n_equilibration_iterations
-        self._prod_iters = self.analyzer._equilibration_data[2]
+        # float conversions to avoid having to deal with numpy dtype serialization
+        self._equil_iters = float(self.analyzer.n_equilibration_iterations)
+        self._prod_iters = float(self.analyzer._equilibration_data[2])
 
         # Gather estimate of free energy
         self._free_energy, self._free_energy_err = self.get_equil_free_energy()
@@ -185,10 +186,10 @@
         try:
             # pymbar 3
             DF_ij, dDF_ij = mbar.getFreeEnergyDifferences()
         except AttributeError:
             r = mbar.compute_free_energy_differences()
             DF_ij = r['Delta_f']
             dDF_ij = r['dDelta_f']
 
         DG = DF_ij[0, -1] * analyzer.kT
         dDG = dDF_ij[0, -1] * analyzer.kT
@@ -246,9 +247,9 @@
 
         # Check that the N_l is the same across all states
         if not np.all(N_l == N_l[0]):
             errmsg = ("The number of samples is not equivalent across all "
                       f"states {N_l}")
             raise ValueError(errmsg)
 
         # Get the chunks of N_l going from 10% to ~ 100%
         # Note: you always lose out a few data points but it's fine
@@ -311,8 +312,8 @@
         try:
             # pymbar 3
             overlap_matrix = self.analyzer.mbar.computeOverlap()
         except AttributeError:
             overlap_matrix = self.analyzer.mbar.compute_overlap()
 
         return overlap_matrix
 
@@ -417,4 +418,4 @@
         return results_dict
 
     def close(self):
         self.analyzer.clear()