leonarski_fandClaude Opus 5
4b0c33a473
The rotation geometry walk kept re-integrating while the post-refinement at the adopted geometry still committed a move, up to four rounds. It never ended on its own: every walking run hit the cap, and with the cap lifted to twelve every one hit twelve. Each round's fit predicted a held-out gain the re-integration at its geometry then did not realise - the realised residual stayed flat from the first round, or passed a minimum and rose again while the distance crept on along the distance/cell-scale degeneracy - so the cap decided where on the drift the run stopped. A round is now kept only when the held-out residual measured by the pass re-integrated at its geometry falls below the best round's by more than the standard error of the difference. The first round that does not ends the walk, and the run goes back to the best round (one more pass, since the canonical files were written by the last). The walk also stops when re-indexing pushes the fitted cell back on the same length in the same direction on two rounds running: the fit keeps asking for a cell nothing ratifies. The cap is 8; a walk still paying at the cap keeps its last (= best) round, sets geometry_not_converged, and the report flags GEOMETRY_NOT_CONVERGED. Either way the kept round is judged against the header-geometry pass by RefinedPassIsWorse, as before. PASS_DECISION lists distance and realised residual per round and why the walk ended. Runs whose post-refinement does not commit a move of more than one step do not walk and are unchanged. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
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