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OpenBioSim
somd2
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Refactor runner module code
- #248
#248
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merged 14 commits into
devel
OpenBioSim/somd2:devel
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feature_refactor_runner
OpenBioSim/somd2:feature_refactor_runner
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Oct 15, 2026
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Refactor runner module code
#248
lohedges
merged 14 commits into
devel
OpenBioSim/somd2:devel
from
feature_refactor_runner
OpenBioSim/somd2:feature_refactor_runner
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Commits
Commits on Oct 15, 2026
Split the standard runner main loop into smaller steps
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6d0b693
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Run the remaining time when runtime is not a multiple of checkpoints
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20c5a68
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Run the remainder as a normal block and append exact energy rows
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e608538
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Split the runner base constructor into logical steps
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fb34a93
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Run the standard runner in whole steps with moves at fixed intervals
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261c72f
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Simplify missing system filling and use one ring-break flag
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Validate samplers before writing output and tidy the base constructor
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Move the adaptive replica exchange ranking into its own module
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aa99422
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Split the replica exchange main loop into smaller steps
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e207a77
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Removed unused energy code.
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Tidy the adaptive ranker interface
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Move the dynamics cache into its own module
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Access the dynamics cache through methods and properties
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Add the PR number to the CHANGELOG
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