Dials

Latest version: v0.0.1

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0.5.45

- _xia2_ version 0.5 includes a major overhaul of the available command line parameters (xia2/xia242). _xia2_ is moving away from switch-like command line parameters (eg. **-3dii**) to PHIL format parameters (eg. **pipeline=3dii**) - the same command line parameter format used in DIALS. Deprecation warnings are given for the most used commands, including all pipeline commands. Run _xia2_ without any parameters to get a very brief overview of available parameters.
- Unit cell sizes are obtained via 2theta refinement, and reported with estimated standard deviations when possible (xia2/xia228). The command _xia2.get_unit_cell_errors_ will be removed in the future.
- Bruker CCD images (.sfrm) are now supported. It may be necessary to set a suitable gain value as command line parameter (eg. gain=10)
- _xia2_ generates a crystallographic information file (xia2.cif) by default (xia2/xia227)
- Small molecule processing now uses multi sweep indexer by default when possible (xia2/xia237). High resolution data are no longer cut off when running small molecule processing. To return to previous behaviour, use _keep_all_reflections=false_ (xia2/xia230). _xia2.small_molecule_ is a new shortcut for _xia2 small_molecule=true_.
- Spotfinding results are displayed for XDS pipeline processing (xia2/xia220)

0.4.0.335

- Support for EIGER data in _-dials_ and _-3d_ pipelines (latter requires H5ToXDS)
- xia2.html report automatically generated after successful completion of xia2
- DIALS pipeline now includes DIALS beam centre search
- _xia2.to_shelx_ can use output of _xia2.get_unit_cell_errors_ and generate cif file
- Improved processing of chemical crystallography data

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