A moderate update, most importantly a BUG fix in the import/export to RMCprofile
GENERAL
HDF Catching a NaN in the input data
KUPLOT Load HDF5
DISCUS Write HDF5
Improved the transformation to a new coordinate system
KUPLOT Load HDF5 improved error message in case increment vectors are of length zero
DISCUS
exp2pdf Added option to load external atomic form factors
export Added a 'force:yes' option to 'export shelx' to force writing even if the
structure extends over more than one unit cell. Might happen for long molecules.
export BUG FIX rmc: Fixed output for low dimensional structures
export BUG FIX scatty: Fixed "occ" lines
mmc Changed the correlation parameter to Warren-Cowley, this has no effect for
binary materials, is much better for ternary searches
Added a new 'pref' energy that relies on the AB correlation only and is unidirectional
'calc' command gives more output
import 'import shelx' can now set up a DISCUS single crystal and/or powder refinement
perioditize Improved to automatically center the old structure
powder/output Added automatic inclusion of DiSCaMB atomic form factors