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DIALS 3.19.0

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@DiamondLightSource-build-server DiamondLightSource-build-server released this 18 Apr 08:18
v3.19.0
3823b7b

2024-04-17:

Features

  • dials.predict: Allow usage when image data are not available. (#2553)
  • dials.ssx_index: Allow use of sequences indexer, pink_indexer and low_res_spot_match indexing algorithms. (#2614)
  • dials.export: Add option composition= to specify of asymmetric unit composition for SHELX .ins file output. (#2623)
  • Add TOFSpotFinder to tailor default params to time of flight experiments and add additional reflection table data. (#2602)
  • dxtbx: Add format reader for Jungfrau4M serial images from beamline ID29 at ESRF. (cctbx/dxtbx#659)
  • dxtbx: Better handling for bad data in spectra calibration in XTC format. (cctbx/dxtbx#674)
  • dxtbx: Add Bruker and miniCBF format readers for the ELDICO ED-1 electron diffractometer with DECTRIS QUADRO detector. (cctbx/dxtbx#682)
  • dxtbx: FormatSMVTimePix_SU: Always mask out the central cross of virtual pixels. (cctbx/dxtbx#683)
  • dxtbx: Add format reader for ISIS SXD detector. (cctbx/dxtbx#687)
  • dxtbx: Detector distance can now be manually overridden for multi-panel detectors. (cctbx/dxtbx#698)
  • dxtbx: Add format reader to read time of flight Laue data from MANDI. (cctbx/dxtbx#703)

Bugfixes

  • Fix building on RHEL8 and other more recent distributions. (#1465)
  • dials.index: Joint indexing is automatically set on for rotation data, off for still data. This can be overridden by explicit use of joint_indexing=. (#2605)
  • dials.export format=shelx: Increased precision of unit cell parameters and their estimated standard deviations written to .ins file. (#2624)
  • dials.ssx_index: Don't combine detector models if individually refined. (#2634)
  • dials.scale: Fix error in propagation of partiality variance, when scaling still data. (#2642)
  • dials.export: Fix crash when exporting scaled still-shot data. (#2646)
  • dxtbx: Fix scan comparison for scan properties changes (cctbx/dxtbx#669)
  • dxtbx: Eiger Support: Invert the module dimensions, only for older firmware versions. See https://media.dectris.com/230203-Release_Notes-DECTRIS_EIGER2.pdf for reference. (cctbx/dxtbx#676)
  • dxtbx: FormatMRC: Better handling of extended headers. (ccpem/mrcfile#50), and extended headers are ignored if they contain junk values. (cctbx/dxtbx#679)
  • dxtbx: Negative rotation angles are now allowed, the goniometer axis will be inverted if necessary. (cctbx/dxtbx#690)
  • dxtbx: dials.import now uses natural sorting on input data, instead of strict sorting. (cctbx/dxtbx#697)
  • dxtbx: Fix setting detector distance for single panel detectors that have a hierarchy. (cctbx/dxtbx#699)
  • dxtbx: Fix error introduced in FormatSMVJHSim causing test failures. (cctbx/dxtbx#710)
  • xia2.multiplex: Avoid space group analysis if given reference file. (xia2/xia2#770)
  • xia2.ssx: Allow use of stills.indexer=sequences in ssx_index routine. (xia2/xia2#779)
  • xia2.multiplex: Allow use of relative_length_tolerance= and absolute_angle_tolerance= (used by cosym) in multiplex. (xia2/xia2#786)

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

Assets 6