All workflows

Workflow runs

• docs(talk): structured bilingual speaker notes for x1x1 deck (11 slides)

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  Jun 30, 20261m 0s
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• docs(talk): add honest optical-axis diagnostic figure (sTDA-xTB vs ex…

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  Jun 30, 202642s
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• docs(talk): redraw Pareto — dedup cation degeneracy, stepped frontier…

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  Jun 30, 202637s
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• feat(§7): record xTB→DFT calibration of record + dual experiment-vali…

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  Jun 30, 202639s
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• docs(talk): drop strict/relaxed/tier wording from calibration figures

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  Jun 30, 202635s
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• docs(talk): regenerate all figures for relaxed (30-peak) calibration

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  Jun 30, 202636s
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• feat(tier1): switch production Eox calibration to all-30 peak (relaxed)

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  Jun 30, 202633s
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• docs(talk): figure generator for progress + directive-compliance slides

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  Jun 29, 202638s
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• docs(runs): §7 xTB→DFT calibration launch (418096) + partial Tier-2 h…

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  Jun 29, 202637s
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• fix(§7): dftcal array uses python -m eps.cli (fresh git-pulled src)

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  Jun 29, 202643s
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• feat(§7): ORCA DFT-on-benchmark calibration array + harvest

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  Jun 29, 202638s
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• feat(§7): calibrate-dft gains ORCA engine + SGE-array sharding

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  Jun 29, 202637s
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• feat(§7): production calibration anchor — prefer xTB→DFT over xTB→exp…

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  Jun 29, 202644s
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• feat(§7): validate BOTH original DFT and calibrated-xTB against exper…

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  Jun 29, 202635s
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• docs: clarify §7 calibration scope — xTB→DFT (not DFT→exp), oxidation…

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  Jun 29, 202638s
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• docs(runs): record Tier-2 full-sweep run + maxujobs=30 cap + electrol…

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  Jun 29, 202635s
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• fix(tier2): launch_tier2_fullsweep.sh — drop set -u (empty HOLDOPT ar…

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  Jun 29, 202638s
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• fix(tier2): ORCA must run SERIAL on Lop (parallel mpirun/hwloc segfau…

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  Jun 29, 202638s
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• fix(tier2): replace broken qsub-from-compute-node orchestrator with a…

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  Jun 29, 202637s
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• feat(tier2): full §4.2 auto-sweep — parallel dimerization (f4) + band…

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  Jun 29, 202637s
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• docs(status): bring STATUS current to the 2026-06-28 directive-faithf…

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  Jun 29, 202635s
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• feat(tier2): auto-fire orchestrator (hold_jid) + array uses python -m…

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  Jun 29, 202641s
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• feat(tier2): TD-DFT band-gap convergence runner (#4) + screen f5 over…

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  Jun 29, 202637s
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• feat(tier2): DFT dimerization runner + screen f4 override; Tier-2 arr…

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  Jun 29, 202641s
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• test(tier2): end-to-end full-scope chain (plan→run→harvest) integrati…

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  Jun 29, 202638s
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