Dear CCP4BB The DIALS team have now released DIALS 1.3 / xia2 0.5: this includes a number of fixes to problems reported over the last couple of months (detailed in release notes) as well as useful developments, particularly for Eiger detector data processing & small molecule data processing.
We would like to draw xia2 users to slight changes in the program output and the way the program command-line options work - detailed here: http://xia2.blogspot.co.uk/2016/07/xia2-command-syntax-now-changed.html As always, any problems please contact dials-supp...@lists.sourceforge.net<mailto:dials-supp...@lists.sourceforge.net> or xia2.supp...@gmail.com<mailto:xia2.supp...@gmail.com>, or if you like feel free to report issues at https://github.com/dials/dials/issues or https://github.com/xia2/xia2/issues (feature requests are always welcome) Installers for Linux, MacOS X and MacOS X 10.6 as well as a source file distribution are available from: http://dials.github.io/installation.html Best wishes, Graeme (on behalf of the DIALS / xia2 development teams) ========= Release notes DIALS 1.3.0 (2015-07-29): • Improved support for processing compressed images (#79) • More efficient parallel processing in dials.find_spots (#150) • dials.image_viewer is now more responsive to parameter changes (#166), and can display resolution ellipses when detector is at 2theta angle > 0 (#66). Image annotations work for summed images (#107). • The distl spotfinding webserver has been updated to the most recent versions of apache and mod_python, and expanded to support the dials spotfinder, including native support for Eiger HDF5 data from Dectris. Some documentation is available. • dials.two_theta_refine provides a refinement of the unit cell parameters against the 2theta angles of indexed reflections. xia2 0.5.45: • xia2 version 0.5 includes a major overhaul of the available command line parameters (xia2/xia2#42). 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/xia2#28). 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/xia2#27) • Small molecule processing now uses multi sweep indexer by default when possible (xia2/xia2#37). High resolution data are no longer cut off when running small molecule processing. To return to previous behaviour, use keep_all_reflections=false (xia2/xia2#30). xia2.small_molecule is a new shortcut for xia2 small_molecule=true. • Spotfinding results are displayed for XDS pipeline processing (xia2/xia2#20) Source Code installation You can compile DIALS 1.3 from scratch by running $ wget https://raw.githubusercontent.com/dials/cctbx/dials-1.3/libtbx/auto_build/bootstrap.py $ python bootstrap.py --builder=dials hot update base build -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
