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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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ijpulidos
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@ijpulidos ijpulidos commented Jun 15, 2022

Description

the lambda_protocol option for the HybridRepexSampler object was being specified, forcing LambdaProtocol() (which can only be used with HybridTopologyFactory, not RESTCapableHybridTopologyFactory) to be used. lambda_protocol is now left undefined, so that the HybridRepexSampler will automatically detect and choose the appropriate lambda protocol according to the HTF.

Motivation and context

Resolves #1039

How has this been tested?

Tested locally with partial tyk2 benchmark simulation

Change log

Bug fix when trying to use the new `RESTCapableHybridTopologyFactory` in the small molecule pipeline -- fixed by not specifying a protocol, hence allowing the `HybridCompatibilityMixin` object to automatically handle it.

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codecov bot commented Jun 15, 2022

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 52.28%. Comparing base (af66f31) to head (0a09e2e).
Report is 66 commits behind head on main.

Additional details and impacted files

@ijpulidos ijpulidos added this to the 0.10.1 - Bugfix release milestone Jun 15, 2022
@zhang-ivy
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@ijpulidos : LGTM! I just made some clarifying changes to the description.

@ijpulidos ijpulidos merged commit a2cdad2 into main Jun 17, 2022
@ijpulidos ijpulidos deleted the fix/rest-htf-small-molecule branch June 17, 2022 15:57
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Small molecule workflow failing with RESTCapableHybridTopologyFactory
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