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DIALS 3.17.1 #193

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wants to merge 49 commits into from
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DIALS 3.17.1 #193

wants to merge 49 commits into from

Commits on Sep 1, 2023

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Commits on Nov 3, 2023

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Commits on Nov 5, 2023

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Commits on Nov 6, 2023

  1. Update removed datablock module and warning (cctbx#665)

    This attempted to import some code from experiment_list before printing
    the warning, but used an incorrect import path. This didn't get tested
    because this was added in the commit otherwise removing datablock
    completely.
    ndevenish authored Nov 6, 2023
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Commits on Nov 15, 2023

  1. Add properties table to Scan (cctbx#620)

    Added properties to Scan to allow for more diverse experiment types (e.g. 3D time-of-flight data).
    toastisme authored Nov 15, 2023
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Commits on Nov 20, 2023

  1. Add oscillation fix for Scan.set_image_range. (cctbx#667)

    Add oscillation fix for Scan.set_image_range.
    toastisme authored Nov 20, 2023
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Commits on Nov 24, 2023

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Commits on Jan 18, 2024

  1. FormatMRC: more robust handling of extended headers. (cctbx#679)

    For mrcfile>=1.5.0 use the indexed_extended_header.
    
    Attempt to process the extended header only if its length is equal
    to the number of images.
    
    Ignore extended header values if the pixel size is set to zero.
    dagewa authored Jan 18, 2024
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Commits on Jan 19, 2024

  1. Add spectrum_required=False to FormatXTC (cctbx#674)

    New parameter and updated behavior to account for occasional dropped spectra in the XTC stream, when spectra a used to produce a calibrated average wavelength.  If spectrum_required=True, and the FEE spectrometer is not found in an event, get_spectrum will raise a RuntimeError. If spectrum_required = False and spectra calibration constants (spectrum_eV_per_pixel and spectrum_eV_offset) are provided, wavelength_offset can be used to apply a general correction for any events with a dropped spectrum. If the spectrum is present and calibration constants are provided, wavelength_offset is ignored.
    phyy-nx authored Jan 19, 2024
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Commits on Jan 26, 2024

  1. Formats for the ELDICO ED-1 (cctbx#682)

    Basic readers for Bruker Format-100 and miniCBF images from the ELDICO ED-1 instrument.
    dagewa authored Jan 26, 2024
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  2. FormatSMVTimePix_SU mask out central cross of virtual pixels (cctbx…

    …#683)
    
    * Always mask out the central cross of pixels, as even if these have
    got reasonable intensity values, they do not correctly represent
    the reflection profiles. This also means handling between the 4-
    panel 512*512 pixel model (which excludes the edge pixels between
    the panels) and the 516*516 pixel model are now consistent. Both
    versions now exclude these special edge pixels.
    dagewa authored Jan 26, 2024
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Commits on Feb 5, 2024

  1. New file writer image dimensions (cctbx#676)

    New file writer image dimensions
    
    Reported now as slow, fast i.e. correct rather than historical fast, slow
    which we have always had to invert
    
    Fixes cctbx#657
    
    Much more sensible fix suggested by @biochem-fan - checks firmware version
    using packaging.version as a sane comparitor. Thanks to @spmeisburger for pointing out errors.
    
    Co-authored-by: Takanori Nakane <nakane.t@gmail.com>
    graeme-winter and biochem-fan authored Feb 5, 2024
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Commits on Feb 12, 2024

  1. Fix incorrectly parsed properties in Scan.from_dict (cctbx#688)

    Added a missing test for this.
    
    Fixes 2606.
    toastisme authored Feb 12, 2024
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  4. Ensure time-of-flight does not classify as Scan.is_still() (cctbx#689)

    Time of flight data does not fully fit in either still or sweeps camp,
    but in most cases the check is used to distinguish between 2D and 3D
    data.
    
    Within DIALS, time of flight data is being treated as 3D data, with the
    third dimension being time of flight rather than rotation.
    
    Update this check to reflect that.
    toastisme authored Feb 12, 2024
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  5. Revert "Fix incorrectly parsed properties in Scan.from_dict (cctbx#688)"

    There were non-regression tests in dials_regression that were not included in
    the online testing.
    
    This reverts commit 80f81f5.
    ndevenish committed Feb 12, 2024
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  6. Allow negative rotation angles in Scans (cctbx#690)

    Allow rotation angles to be < 0 i.e. crystals rocking back and forth in the
    beam for efficiency.
    graeme-winter authored Feb 12, 2024
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Commits on Feb 13, 2024

  1. Invert rotation axis for negative scans (cctbx#694)

    This complements 39e463e.
    
    Twirling, always twirling.
    graeme-winter authored Feb 13, 2024
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Commits on Feb 18, 2024

  1. Reduce comparison precision in test_FormatISISSXD.py (cctbx#696)

    * Be tolerant of fast and slow axis values in `test_FormatISISSXD.test_import` that may vary in the least significant digits.
    dagewa authored Feb 18, 2024
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Commits on Feb 20, 2024

  1. Scan from dict fix (cctbx#693)

    * Fixed bug in `Scan.from_dict` where some properties were not correctly parsed.
    toastisme authored Feb 20, 2024
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Commits on Feb 22, 2024

  1. Add natural sorting (cctbx#697)

    Add natural sorting
    
    This will allow dials.import to behave as a user would expect, as it naturally
    sorts rather than strictly sorts input values (i.e. 2 comes before 11)
    
    Fixes dials/dials#2302
    
    * Rename newsfragments/XXX.bugfix to newsfragments/697.bugfix
    
    * azure conda env update
    
    ---------
    
    Co-authored-by: DiamondLightSource-build-server <DiamondLightSource-build-server@users.noreply.github.com>
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Commits on Feb 23, 2024

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Commits on Feb 25, 2024

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Commits on Feb 26, 2024

  1. Add comment

    jbeilstenedmands committed Feb 26, 2024
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  2. Allow distance override for multi-panel detectors (cctbx#698)

    Allow distance override for multi-panel detectors. If a multi-panel detector has a hierarchy, it will have its root node distance set. If there is no hierarchy then each panel will individually have distance set, but only if those panels are coplanar and already at the same distance.
    dagewa authored Feb 26, 2024
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  3. The xia2 tests show that single panel detectors can have a hierarchy …

    …too!
    
    (why?!) In such cases it seems that hierarchy is useless, and has origin
    at 0,0,0. When we have a single panel, ensure that it is the panel itself
    that has its distance updated. Only change the hierarchy for multi-panel
    detectors, where it is assumed that it has a sensible origin.
    dagewa committed Feb 26, 2024
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  4. news

    dagewa committed Feb 26, 2024
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  6. Merge pull request cctbx#699 from dials/set-distance-for-single-panel…

    …-detectors-with-hierarchy
    
    Set distance for single panel detectors with hierarchy
    jbeilstenedmands authored Feb 26, 2024
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Commits on Mar 1, 2024

  1. Merge pull request cctbx#659 from cctbx/ESRF_SMX

    Add format class to understand Jungfrau4M serial data from ID29, ESRF
    jbeilstenedmands authored Mar 1, 2024
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Commits on Mar 5, 2024

  1. Relax conditions when interpolating between frames and time of flight (

    …cctbx#701)
    
    * Relax conditions when creating time of flight interpolators to allow time of flight frames to start from zero.
    toastisme authored Mar 5, 2024
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Commits on Mar 11, 2024

  1. Add format class for MANDI (cctbx#703)

    * Added FormatMANDI.py
    toastisme authored Mar 11, 2024
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  2. Fix recently added ESRFJF4M format class (cctbx#707)

    Fix recently added JF4M format class. Avoids matching to dataset h5 files
    jbeilstenedmands authored Mar 11, 2024
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Commits on Mar 13, 2024

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Commits on Mar 15, 2024

  1. FormatSMVJHSim AttributeError bugfix (cctbx#710)

    * Bugfix: need to avoid None
    
    * News
    
    * Rename newsfragments/xxx.bugfix to newsfragments/710.bugfix
    
    ---------
    
    Co-authored-by: DiamondLightSource-build-server <DiamondLightSource-build-server@users.noreply.github.com>
    dagewa and DiamondLightSource-build-server authored Mar 15, 2024
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Commits on Mar 20, 2024

  1. Add wavelength range to polychromatic beams. (cctbx#704)

    * Add wavelength range to polychromatic beams.
    toastisme authored Mar 20, 2024
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  2. Add getstate and setstate for PolychromaticBeam. (cctbx#711)

    * Add getstate and setstate for PolychromaticBeam.
    toastisme authored Mar 20, 2024
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Commits on Mar 21, 2024

  1. Add missing argument in PolychromaticBeamPickleSuite. (cctbx#714)

    * Add missing argument in PolychromaticBeamPickleSuite.
    toastisme authored Mar 21, 2024
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  2. Add tof_helpers.tof_from_wavelength. (cctbx#713)

    * Add tof_helpers.tof_from_wavelength.
    toastisme authored Mar 21, 2024
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Commits on Apr 8, 2024

  1. Add versatility to Rayonix XTC class (cctbx#723)

    Defaults for detz_offset and cent_mm were calibrated using mfxl032222 (April 2024)
    dermen authored Apr 8, 2024
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Commits on Apr 17, 2024

  1. dxtbx 3.19.0 Changelog

        towncrier --name=dxtbx --version='3.19.0'
    DiamondLightSource-build-server committed Apr 17, 2024
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  2. Ignore trusted-range in dxtbx.average test

    This behaviour has changed in cctbx, however has not been
    backported to the release.
    ndevenish authored and DiamondLightSource-build-server committed Apr 17, 2024
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Commits on May 23, 2024

  1. Fix old I03 data not processing (cctbx#737)

    Some data taken with the Eiger pre-2020 was written:
    - With a 64-bit VDS pointing to 32-bit data arrays,
    - Without the metafile being linked in the main file,
    - Without the eiger self-reported data type being in the metafile.
    
    Solving these allows DIALS to know that the VDS is wrong, and that it is
    safe to convert down to 32-bit.
    
    Soves dials/dials#2669.
    ndevenish committed May 23, 2024
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