leonarski_fandClaude Opus 5
ffce27ac33
The guard that catches the bistable supercell collapse between the two rotation passes took the volume of each pass's CONVENTIONAL cell. A centred conventional cell is an exact integer multiple of its primitive one - C and I twice, R three times, F four times - so two settings of the same lattice differ by exactly that factor, and the guard read a change of setting as a supercell. It then forced pass 1's result, and with it pass 1's lower symmetry, on a pass that had found the same lattice in a better one. Ten of 116 rotation datasets tripped it, every one at an exact centring multiplicity: seven at 2.00x, one at 3.06x, one at 3.99x. The last is an F-centred lattice; it was held in P1 where the second pass had found it centred orthorhombic. The two structurally identical guards inside RunPipeline already convert with ToPrimitive first, and their comments say why. This one could not: ProcessResult carried the consensus cell with no centring beside it, so at the comparison there was nothing to convert with. The centring is now carried alongside the cell, set at each of the four places the cell is - the finalized rotation lattice, the reindex into a user-fixed group's setting, the reduction of a doubled cell, and the committed higher-symmetry reindex - and the guard converts both sides before comparing. Nothing else reads it; every other consumer of the cell is unchanged. On the F-centred dataset the run goes from P1 at 2.232 A to I 2 2 2 at 2.077 A, multiplicity 1.86 to 7.07. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.