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Add reproducible parallel screening workflows - #131

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galjos merged 1 commit into
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feature/redox-workflow
Jul 22, 2026
Merged

Add reproducible parallel screening workflows#131
galjos merged 1 commit into
mainfrom
feature/redox-workflow

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@galjos

@galjos galjos commented Jul 22, 2026 •
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Summary

  • add three-state reduction screening with physical reference calibration
  • add local process and HPC job-array parallelism
  • validate resume and shard collection with scientific fingerprints
  • fix tblite charge/spin propagation and stale vibration caches

Validation

  • 488 tests passed; 16 optional-backend tests skipped; 96% coverage
  • real tblite and DFTB+ array-script shard and collection workflows passed
  • strict documentation, lint, and package builds passed
  • native xTB integration remains pending

@galjos
galjos marked this pull request as draft July 22, 2026 13:17
@galjos
galjos force-pushed the feature/redox-workflow branch from c4ddfa1 to e976e25 Compare July 22, 2026 13:33
@galjos galjos changed the title Add parallel redox screening workflow Add reproducible redox screening workflow Jul 22, 2026
@galjos galjos changed the title Add reproducible redox screening workflow Add reproducible parallel screening workflows Jul 22, 2026
@galjos
galjos force-pushed the feature/redox-workflow branch from f15f248 to bf808b5 Compare July 22, 2026 13:52
@galjos
galjos force-pushed the feature/redox-workflow branch from bf808b5 to fa10672 Compare July 22, 2026 13:53
@galjos
galjos marked this pull request as ready for review July 22, 2026 13:57
@galjos
galjos merged commit c6154d4 into main Jul 22, 2026
3 checks passed
@galjos
galjos deleted the feature/redox-workflow branch July 22, 2026 13:57
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@galjos