Releases: tproffen/DiffuseCode
v.6.15.01
A minor update, predominantly some bug fixes.
GENERAL
Improved the handling and transformation of 3D intensities/PDF
DISCUS
surface The names for optional placement of the ellipdois/cylinder axes
were not ideal. The parameter names have been changed to
"first:" and "third".
mmc The molecule modification part will now use internal
parallel processing as well.
v.6.15.00
July 6, 2023 Patch note
The windows installation file "bbb_install_suite_Windows10_WSL.ps1" did not start DISCUS once the
installation was finished, but produced an error message. The installation was fine, the new version
fixes this bug
A moderate release
The installation scripts for windows have been updated considerably.
At Windows 11 and WSL Version2 there is no more need for the VcXsrv X-window server
GENERAL
WINDOWS For Windows 11 and wsl version 2 the VcXsrv is no longer needed
Improvement of installation scripts, added option to place
a terminal icon and a startup script
DISCUS/KUPLOT BUG FIX, Improved storage/interpretation in HDF5 files, relevant
for oblique layers
DISCUS
plot Added options to place Jmol window
output Added better scaling options to "shelx", "hklf4", "list5" files
export Improved storage of original space group into CIF file
read/cell BUG FIX, multiple molecule were not properly recognized after a save
show/symm Added a flag to indicated generator matrices
DIFFEV
run_mpi Improved error message transfer from slaves
v.6.14.02
v.6.14.01
Edit Apr. 29, 2023
added new versions for: bbb_install_suite_Windows10_WSL.ps1 and bbb_install_script_mac.sh
Improved the internet access test by migrating to curl instead of ping
A moderate update, predominantly some bug fixes and internal development
GENERAL
Removed a few unnecessary debug output lines
The macro on the command line has been added to the command history
DISCUS
fourier Set symm:apply was not fully active
BUG FIX The absence of "sigtop" caused trouble
mmc BUG FIX Corrected the "all" atom types parameters on 'set target'
powder Added missing output on hkl steps for complete mode
show Added a flag to indicate which symmetry elements are part of the point group
surface Surfaces closer then 0.5 A to the origin cut off all atoms.
Modified to a much smaller tolerance of 10^-9A.
v.6.14.00
A fairly big update.
GENERAL
Moved all FFT's to the FFTW library which is much faster
DISCUS
save/read Added a format specifier. Files with this format can be read much faster
fourier BUG FIX for grid that did not include 0,0,0 in reciprocal space, the phase
of data points was off by half a grid point.
fourier Preparation for major update
mmc Added an option to display initial status
output Added an option to transform data upon write
read Added an option to fine-tune which atoms are considered individual unique atom types
stack BUG FIX, Layers with many different atom types could cause a crash
KUPLOT
save Added a tolerance test to avoid rounding errors
v.6.13.00
A moderate release
DISCUS
mmc Added an option to control amount of output during / after mmc loop
powder Added a Pearson Type VII profile function
stack BUG FIX: Improved atom modulo function.
Corrected possible crash if 2nd layer had more atoms than previous.
General
Added a Pearson Type VII profile function
KUPLOT
match Extended 'match mix' to xyz files
help Corrected entry for 'match' command
v.6.12.07
Note Nov 30, 2022 15:00 CET:
small bugs had persisted in the installation scripts on this site and the Supplementary site.
PLease make sure to download the latest version of the "bbb_install*" files for your operating system with dates Dec. 1, 2022 after 09:00 CET
Minor update
GENERAL Improved the installation scripts regarding a resolve issue with github.com. Many domain name servers seem to
have obsolete IP addresses stored for github.com
Make sure to remove old versions of the installation scrips "bbb_install*.*"
DISCUS
powder/output Removed a debug message
v.6.12.06
Moderate update
DISCUS
GENERAL Corrected wave length CuKa1, 2 to 1.54092 and 1.544343 according to
Mendenhal et al. J.Physics B (2017), 50, 115004
DOI 10.1088/1361-6455/aa6c4a
powder BUG FIX Corrected calculation of S(Q), F(Q), PDF for complete mode
powder BUG FIX Asymmetry correction was permanently off.
powder BUG FIX Kalpha 1/2 correction was slightly off.
export Enforced update of crystal dimensions
KUPLOT
fit BUX FIX Corrected maxima search for Gauss and Lorentz
v.6.12.05
v.6.12.04
Moderate Update
General
Continued move of KUPLOT data to global storage; no effect on user yet.
DISCUS
stack BUG FIX Layers with differing chemical composition were not recognized
stack BUG FIX Stacking faults with 'create' and no 'run' caused crash, FIXED
stack BUG FIX if modulus was off, yet modulo vector were set, these were
erroneously added to the layers. FIXED
stack Added option to apply the modulo function to atoms as well, creating a
smoother surface
plot BUG FIX Modifies cif file output to adhere to CIF standard, unique atom labels
This caused Jmol versions 14.32.59 and later to make faulty plot.
export BUG FIX Corrected super cell dimensions
Corrected file name for version 7
Corrected internal BUG that prevented multiple use.
purge Improved estimation of crystal size
perioditize BUG FIX Correctes estimate of unit cell numbers (y dimension was wrong)