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Returning and broadcasting _replica_thermodynamic_states #562

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merged 4 commits into from
Mar 30, 2022
Merged

Returning and broadcasting _replica_thermodynamic_states #562

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637feea
Returning and broadcasting _replica_thermodynamic_states
ijpulidos Mar 29, 2022
8acac36
Applying the fix to other samplers.
ijpulidos Mar 29, 2022
1468d26
Adding release notes changes.
ijpulidos Mar 29, 2022
7f5f4de
Minor changes. Important comments/notes.
ijpulidos Mar 29, 2022
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2 changes: 1 addition & 1 deletion openmmtools/multistate/multistatesampler.py
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Expand Up @@ -760,7 +760,7 @@ def run(self, n_iterations=None):
timer.start('Iteration')

# Update thermodynamic states
self._mix_replicas()
self._replica_thermodynamic_states = self._mix_replicas()

# Propagate replicas.
self._propagate_replicas()
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1 change: 1 addition & 0 deletions openmmtools/multistate/replicaexchange.py
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Expand Up @@ -290,6 +290,7 @@ def _mix_replicas(self):
swap_fraction_accepted = float(n_swaps_accepted) / n_swaps_proposed
logger.debug("Accepted {}/{} attempted swaps ({:.1f}%)".format(n_swaps_accepted, n_swaps_proposed,
swap_fraction_accepted * 100.0))
return self._replica_thermodynamic_states

@staticmethod
@njit
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