Monday, 17 November 2014

Bug found: error parsing Aimless XML file for MAD data

Found a bug in the parsing code for Aimless XML which only tries to extract the first data set (not enough testing, fail) only for MAD data sets... This will give an error something like:

Reindexing to first spacegroup setting: P 41 21 2 (h,k,l)
Status: error "('AUTOMATIC', 'DEFAULT', 'WAVE2')"

I have now fixed this in revision 4879, now testing prior to updated release... sorry for any inconvenience.

Tuesday, 11 November 2014

Warning: Deprecating Things

Trying to clean up the interface which will in the long run help the documentation, but in the mean time will make some warnings... if you see

Warning: -spacegroup option deprecated: please use space_group='P422' instead

Warning: -resolution option deprecated: please use d_min=1.5 instead

Don't panic - this is to be expected - but you may want to change the way you run xia2 or your scripts. More of a warning for beamline / automation people! The outcome of this should however be automated generation of command-line documentation and the ability to keep "recipes" for running xia2 in tidy files....