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OpenFreeEnergy / openfe Public

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SepTop: Addressing issues raised in review#1532

Merged

IAlibay merged 20 commits intomainOpenFreeEnergy/openfe:mainfrom

septop_address_reviewsOpenFreeEnergy/openfe:septop_address_reviewsCopy head branch name to clipboard

Sep 29, 2025

Conversation Commits20 (20)Checks Files changed

Merged

SepTop: Addressing issues raised in review#1532
IAlibay merged 20 commits intomainfrom
septop_address_reviews

Commits

Commits on Sep 24, 2025

SepTop docs improvements lambda schedule and restraint selection
hannahbaumann
committed
Remove set_openmm_threads_1 logic from test_septop_slow
hannahbaumann
committed
change femto acknowledgements
hannahbaumann
committed
update method docstring limitations
hannahbaumann
committed
Make sure we fail when we have virtual sites and reassign_velocities is False
hannahbaumann
committed
clean up usage of openmm imports
hannahbaumann
committed
Move virtual site check to setup unit
hannahbaumann
committed
Move virtual site check to base class
hannahbaumann
committed

Commits on Sep 25, 2025

clean up equil settings output indices so that it enforces all
hannahbaumann
committed
generate smc_off_B on the fly
hannahbaumann
committed
Merge branch 'main' into septop_address_reviews
hannahbaumann
authored
Update enforcement of all output indices
hannahbaumann
committed
Update openfe/protocols/openmm_septop/base.py

hannahbaumann
and
IAlibay
authored
Update openfe/protocols/openmm_septop/base.py

hannahbaumann
and
IAlibay
authored
Update openfe/protocols/openmm_septop/equil_septop_method.py

hannahbaumann
and
IAlibay
authored
Update openfe/protocols/openmm_septop/equil_septop_method.py
IAlibay
authored
Simulation overview unclear on if the same restraint is used between repeats
hannahbaumann
committed
Merge branch 'septop_address_reviews' of https://github.com/OpenFreeEnergy/openfe into septop_address_reviews
hannahbaumann
committed
Update doc string
hannahbaumann
committed
Add test for output indices validation
hannahbaumann
committed

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