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

Minor Update
DISCUS
powder The combination of Debye-Scattering-Equation with periodic boundary conditions and multiple phases did not work

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)

v.6.12.03

Minor Update
Predominantly a BUG FIX in mmc
Continued internal development

General
Turned off update
DISCUS
stack BUG FIX Stacking faults with 'create' and no 'run' caused crash, FIXED
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.

v.6.12.02

Minor Update
Predominantly a BUG FIX in mmc
Started internal development no affect on the user

General
Starting to move KUPLOT data into a global data structure format
Moved HDF5 read/write into lib_f90; no effect on user

Windows Version Modified the check for Ubuntu update
KUPLOT Added 1d and 2D to 'fft' command
DISCUS
mmc BUG FIX, "set disallow, all" did not work
Added a new modification mode "swneig" to exchange neighbors
still under development
Improved on "coordination number" energy, added this to help
still under development

v.6.12.01

Minor Update
Dependent on the language settings, the initial test for DISCUS updates could cause a crash.
BUX FIX Corrected the test for new DISCUS versions

v.6.12.00

A moderate update

Main changes concern Windows WSL installation. The installation script has been thoroughly revised and a Batch file added to ease the powershell execution policy restrictions. To install, download BOTH bbb_install_suite_WINDOWS_WSL.ps1 and bbb_install_suite_WINDOWS_WSL.bat.

DISCUS
powder Added an empirical profile width as polynomial on Q