Releases: tproffen/DiffuseCode
Release list
v.6.22.01
v.6.22.00
Important new version!
GENERAL
Introduced two common file formats for:
disordered structures and
diffuse data
DISCUS
mmc Improved convergence of 'cn' coordination number target
mmc Modernized 'apply_symmetry' output
import Modernized preparation of refine macros
output
read Files with ending ".hdf5" ".h5" are interpreted as
unified common structure format
save Added format 'nexus' for unified common structure file format
KUPLOT
calc Extending calculations to 3D
'val' qualifier substitutes old 'wz'
'wz' refers to coordinates for 3D data
load Added 'rmc' for RMCprofile 3D data
load Added 'nexus' for DAunified common diffuse data file format
match Extended to 3D data
variables val[data_set, h,k,l] returns value at pixel for 3D data
val[data_set, h,k ] returns value at pixel for 2D data
val[data_set, h ] returns value at pixel for 1D data
v.6.21.03
v.6.21.02
Moderate update
Most importantly, a bug related to the Lanczos filter was fixed
GENERAL
do/if Improved error handling while reading macros inside a loop
SUITE
parallel BUG FIX Parallel command at Windows did not work
DISCUS
GENERAL Revised internal calculation to recognize molecules at read
Molecules far from the origin were not detected properly
fourier Lanczos filter did not work properly for 3D data
import Corrected lambda and qmin in refine/diffev setup
wyckoff Improved output to signal if the position is on a
secondary symmetry operation like a mirror plane at x=1/2
KUPLOT
smooth Lanczos filter did not work properly for 3D data
REFINE
newpara Added a 'move' parameter to the 'newpara' command to calculate
derivatives via an additive parameter change.
v.6.21.01
v.6.21.00
Note January 23, 2026
The Windows installation guide has been updated.
Small update,
adapted the DIFFEV newparam command to use identical format to REFINE
DIFFEV
newparam Changed style to be identical with REFINE
release BUG FIX, did not work without reading the GENERATION file,
did not work for Parameter names
DISCUS
save Improved storage of anisotropic values to avoid rounding errors
v.6.20.00
Fairly big update, several new features, some BUG Fixes
GENERAL
Changed warnings into blue color
Variables i[] and r[] can be used with a range of indices as in
r[1:10] = 0.0
r[ :10] = 0.0
r[1: ] = 0.0
Added system variables 'F_XMIN', 'F_XMAX', 'F_XSTP' and equivalent
for 'Y' and 'Z'
Their values are set to the data limits by the 'data' commands
in REFINE and DIFFEV
functions Added a lognormal function
DIFFEV
GENERAL Adapted diffev_best.mac to include 'data' command
data Added a 'data' command that creates variable F_XMIN, F_XMAX etc
purge Added a command to purge the initial generations from the logfiles.
DISCUS
import Added options to prepare a refine / diffev setup
save Added a unified HDF5 type structure format
DISCUS
GENERAL REPLACE command with several new atom types
GENERAL Most variables can be used with a range of indices as in
x[1:10] = 0.0
occ[ :10] = 0.0
b[1: ] = 0.0
export Added option to shift origin to "-1" at SHELX export
Added option to include wave length at SHELXL export
mmc Fixed "displacement correlation"
Added atom value correlation
output BUG FIX Powder output modified limits given in powder menu
powder Improved internal workings for convolution
BUG FIX, Preferred orientation and non-00l stacks needed to
be aligned as in 6.19.00
show Added display of "-1" location
super Added multiple waves from separate input files
Added interpretation of atomic value as phase
surface Extended options of 'set' to replace a shell by other atom types
v.6.19.00
An important update related to powder diffraction
Possibilities to calculate the powder pattern with stacking sequences along [100] or [001] have been improved and made much faster.
If a stack consists of N-unit cells, the optimum calculation is to use steps of 1/N along the diffuse rods. At smaller steps, the weighting scheme between diffuse and sharp rods was off. This bug has been corrected in this release
DISCUS
chem Improved aver command if exact mode is set
perioditize Improved algorithm
powder/stack Major BUG fix. Stacks along axed other than [001] did not work well.
Corrected relative weight of sharp/diffuse rods
v.6.18.03
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
v.6.18.02
Moderate release,
mostly internal small bug FIXES, internal development for next large release.
Make sure you download the latest installations scripts from this release as:
Small typos had snug into
bbb_install_script.sh ; bbb_install_script_mac.sh
Renamed the Windows installation scripts to:
bbb_install_suite_Windows_WSL.bat
bbb_install_Windows_wsl.ps
GENERAL
'cd' The command accepts special directory names:
$HOME, $HOMEPATH, $WSL_DOC, $WSL
'fget' Improved the 'form:a' parameter
set Added a 'set author:names' command
macros Upon a error driven abort, the macro returns to the inital
directory from which the macro was started
DISCUS
import Added a flag:refine:yes", which will write the DISCUS refinement macros
read Improved reading of molecules, did not work in some space groups