Testing in preparation for release

Finally gearing up for a release, got to run some extensive testing first.

Mosflm / Pilatus

The beta for mosflm 7.0.8 appears to work much better with Pilatus data than the released 7.0.7 version - if you're using data from a 2M or 6M, I would strongly recommend the upgrade.

CCP4 Study Weekend 2012

I'll be at the CCP4 study weekend in the new year to talk about xia2 - in the main session as well as the lunchtime bytes. If you've any ideas of things you'd like to know about in the lunchtime bytes please make a note below or drop me a line at the usual address...

See you there!

Aimless for merging data from XDS (N.B. not yet scaling!) now working

Bloody edge of svn has this working, which is useful if like me you have better things to be doing than recompiling Scala a lot :o)

Will be in forthcoming 0.3.4 release. Any time now.

Aimless

Have been working on including Aimless from Phil Evans (his "Pointless" replacement for Scala) and if you would like to try this out, the code is now in the trunk. Usual svn checkout, download aimless 0.1.4 or later from Phil's FTP site, then run -2da.

Early results show that it makes the overall xia2 pipeline quite a bit faster, while maintaining the quality of results. Worth looking at.

xia2 0.3.3.3 release

Hi Folks,

0.3.3.3 release of xia2 is now available - which includes a bunch of useful fixes but fundamentally no new functionality:

Changes since 0.3.3.2

Many bug fixes as a result of implementing a comprehensive testing scheme.
Support for full cbf format, making use of cbflib Python bindings pycbf now included in cctbx releases.
Merged functionality from XDSIntegraterR into XDSIntegrater, removed duplicate code. Will make for more maintainable suite in the future.
Improved 2d pipeline scaling, now tests 8 permutations.
Improved handling of twinned data for multiple sweeps.
Fixed occasional bugs with multiple sweeps, reindexing trigonal data sets with XDS.
Removed "old" scaling modes, 2d and 3d, as these were unhelpful.
Changes since 0.3.3.1

-xparallel -1 option added which will split your data into 30 degree chunks and process with forkintegrate Note well you are responsible for setting up forkintegrate correctly!

Extensive testing

So, finally I have set up a system for doing bulk tests, which is surprisingly illuminating. Results of this will follow, but if you have a data set where xia2 fails but manual processing works please get in touch - I will be happy to add it to the test system and work on making it work.