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DiamondLightSource / python-dlstbx Public

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OpenBind processing update#374

Open

rowanwalker96 wants to merge 18 commits into

mainDiamondLightSource/python-dlstbx:mainfrom

openbind_updateDiamondLightSource/python-dlstbx:openbind_updateCopy head branch name to clipboard

Conversation Commits18 (18)Checks Files changed

Open

OpenBind processing update#374
rowanwalker96 wants to merge 18 commits into
mainfrom
openbind_update

Commits

Commits on May 28, 2026

Add support for processing legacy visits
rowanwalker96
committed
Support both single and array job modes
rowanwalker96
committed
Check for crystal recollections
rowanwalker96
committed

Commits on Jun 3, 2026

Seperate into model building & hit identification
rowanwalker96
committed
Trigger collate per target
rowanwalker96
committed
Export pipedream results in collate wrapper
rowanwalker96
committed
Export pipedream_refinement_metrics
rowanwalker96
committed

Commits on Jun 4, 2026

Edit soakDB rows based on RefinementOutcome
rowanwalker96
committed
Sort pandda results into scored buckets
rowanwalker96
committed
Move helpers to util
rowanwalker96
committed
Improve gating logic in trigger_xchem
rowanwalker96
committed
Generate pipedream parameters yaml for manual exports
rowanwalker96
committed
Send email upon completion
rowanwalker96
committed
Move find_xchem_visit_dir logic into util
rowanwalker96
committed
Rename restraints wrapper
rowanwalker96
committed

Commits on Jun 5, 2026

Small fixes
rowanwalker96
committed
Edit RefinementOutcome condition
rowanwalker96
committed
Fix collate commands to run on cluster
rowanwalker96
committed

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