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RESTCapableHybridTopologyFactory working with small molecules #1045

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merged 2 commits into from
Jun 17, 2022
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RESTCapableHybridTopologyFactory working with small molecules #1045

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fcf0978
`RESTCapableHybridTopologyFactory` now working with the small molecul…
ijpulidos Jun 15, 2022
0a09e2e
Merge branch 'main' into fix/rest-htf-small-molecule
ijpulidos Jun 15, 2022
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2 changes: 1 addition & 1 deletion perses/app/setup_relative_calculation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -700,7 +700,7 @@ def run_setup(setup_options, serialize_systems=True, build_samplers=True):
hybrid_factory=htf[phase], online_analysis_interval=setup_options['offline-freq'],
)
hss[phase].setup(n_states=n_states, temperature=temperature, storage_file=reporter,
lambda_protocol=lambda_protocol, endstates=endstates)
endstates=endstates)
# We need to specify contexts AFTER setup
hss[phase].energy_context_cache = energy_context_cache
hss[phase].sampler_context_cache = sampler_context_cache
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4 changes: 2 additions & 2 deletions perses/samplers/multistate.py
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Expand Up @@ -38,8 +38,8 @@ def setup(self, n_states, temperature, storage_file, minimisation_steps=100,

# Retrieve class name, hybrid system, and hybrid positions
factory_name = self._hybrid_factory.__class__.__name__
hybrid_system = self._factory.hybrid_system
positions = self._factory.hybrid_positions
hybrid_system = self._hybrid_factory.hybrid_system
positions = self._hybrid_factory.hybrid_positions

# Create alchemical state and lambda protocol
if factory_name == 'HybridTopologyFactory':
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