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DIALS 3.15.0
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@DiamondLightSource-build-server DiamondLightSource-build-server released this 14 Jun 08:47
· 3 commits to dials-3.15 since this release
v3.15.0
ad4c4a3

2023-06-13:

Features

  • Python 3.11 is now supported as a bootstrap target. (#2338)
  • dials.refine: Independent groups of experiments are now refined separately by default. The previous behaviour can be selected by using separate_independent_sets=False. (#2336)
  • Support IOBS/SIGIOBS and FOBS/SIGFOBS columns when reading reference intensities from MTZ files. (#2386)
  • dials.export_bitmaps: Optionally overlay ice rings. (#2393)
  • dials.reindex: Allow reindexing against a reference file (mtz, pdb, cif) from which intensities can be extracted/generated (#2420)
  • dials.refine: new option auto_reduction.ignore=True allows avoiding the parameter auto-reduction procedure for special cases. (#2431)
  • dxtbx: Support for Bruker Photon detectors has been extended to include Photon-III. (cctbx/dxtbx#637)
  • New: xia2.cluster_analysis: The clustering algorithm from xia2.multiplex is now available as a separated program, applicable to any merged data from dials (rotation or stills). (xia2/xia2#733)
  • xia2.ssx: Report hit and indexing rates during processing. (xia2/xia2#735)
  • xia2.ssx_reduce: Allow setting of the partiality threshold (default now 0.25). (xia2/xia2#743)

Bugfixes

  • dials.export_bitmaps: Correctly display the requested number of resolution rings. (#2397)
  • dials.scale: Fix crash in html plotting for scaling and filtering when R-pim/R-merge values contain 'None' values (#2410)
  • dials.scale, dials.cosym: Use bulk solvent model when calculating intensities from a reference file. (#2414)
  • dials.integrate: Fix multiprocessing on Windows with Python 3.11. (#2426)
  • dials.ssx_integrate: Fix error in partiality calculation for ellipsoid integration algorithm. (#2429)
  • dials.import: Don't print filename template for every image of an ImageSequence. (#2432)
  • dxtbx: Rigaku Saturn SMV images with multi-axis crystal goniometers are now handled, instead of being silently ignored. With thanks to James Hester for this contribution. (cctbx/dxtbx#617)
  • dxtbx: FormatCBFFull: If rotation angles are decreasing, then invert the rotation axis as well as the angles, to be consistent. (cctbx/dxtbx#623)
  • xia2.ssx: Include solvent contribution when generating reference intensities from a model. Adds k_sol and b_sol parameters. (xia2/xia2#737)
  • xia2.ssx: Fix error in progress reporting when no hits found, or when no images indexed in a batch. (xia2/xia2#739)
  • xia2.cluster_analysis: Improved cluster selection algorithm to more robustly handle edge cases. (xia2/xia2#744)

For a more complete list of changes and fixed bugs check the dials, dxtbx and xia2 changelogs.

Assets 6