v.5.99.19

Temporary release, please do not download, TEST for code signing

Preliminary tests

Preliminary test for new installation scripts. Please to not download this

v.5.33.1

Minor Update

General
Fixed a bug related to string conversions
A macro like
variable real, d
variable character, string
string = 'Text_d_text'
echo "%c", string
was messed up, since the value of the variable 'd' was erroneously placed into the string. FIXED

v.5.33.0

Moderate update

General
Starting to increased the internal precision of real and Integer numbers.
Currently the calculations doen with the command language use increases precision.
This mostly affects mmc that can now perform more than 2^32 cycles

KUPLOT
Expanded the capabilities of 'merge' to data maps as well
Expanded the capabilities of the 'func' command that uses x,y coordinates from a reference data set to data maps as well.
Added an "ice" and "thermal" color map
BUG FIX, corrected the "dat" weighting scheme in fit to use w=1/dy^2. dy is assumed to the the sigma of a dat point.

DISCUS
Added a structure export to Scatty
Modified the powder pattern calculation, to retain constant integrated intensity independent of a convolution with a profile function.
Corrected a bug in mmc related to the mode "swdisp"
CHEM the aver command used an approximation to calculate the sigmas of the average position. Corrected to give exact values.

v.5.32.0

Moderate update

DISCUS
Added all alternative settings for orthorhombic space groups

Added a command "displacement" that will return the displacement vector of a individual atom

Added the surface vectors to the "show atom" output

BUG FIX in deco, the bug deleted the molecule info from the original crystal

KUPLOT
Added new menu "2dm" that lets you combine several x-y files into one xy-z map

Added a "blank" separator to the CSV file load

GENERAL
Added two more build in variables LOOP and SLOW that are used in the KUPLOT
"2dm" menu but can be used as generic loop counters everywhere.

v.5.31.1

Minor Update

DISCUS
Symmetry Bug fix was necessary for symmetry to work with atoms

v.5.31.0

Moderate BUG Fixes and development

DIFFEV
Improved the "diffev_best.mac" Macro.
The run_mpi lines are interpreted more carefully for the state of 'compute:';
Multiple 'run_mpi' lines are taken into account.

DISCUS
Added a possibility to dissolve molecules. The new "demolecularize" menu
allows to remove a molecule entry. The atoms that were in the molecule
retain everything except their molecule status.

surface menu
Small bug fix related to the accumulation of multiple planes.
Added a new optional parameter 'thick:thickness_value' that allows to
assign different thickness ranges in which atoms are turned into surface atoms.

domain menu
Small bug fix to check the headers of the input and content files more carefully

v.5.30.0

Note Jan. 8, 2019, Just added the installation archive DIFFUSE_INSTALL.tar.gz

This release finishes the revision of a more straightforward MAC OS installation and installation guide. The guide details how to install the DISCUS Suite, a Java development kit and Jmol, a crystal structure plotting program that DISCUS uses.

DISCUS
deco
activated the 'tilt' commands for the 'multi' binding mode

v.5.29.2

A moderate update,
predominantrly a few BUX fixes.

Main new thing is the unified installation script to be found in DIFFUSE_INSTALLATION.tar.gz

v.5.29.0

This is a sizeable new release.

The handling of macro parameters received a new option. You can transfer the value of a parameter instead of the parameter string by stating
@macro.mac first, value(second), value("Text_%4D", 6)
Here parameter "first" will be passed down as string "first", in the regular way.
Parameters two and three will be evaluated and the corresponding result will replace the stings $2 and $3 within the macro.
See the on-line help and the manual: package_man.pdf for further details.

DISCUS
m[]
If an atom is removed, its scattering curve is set to zero and
the property 'normal' was cleared.
If you manually change the scattering curve back to a non-zero
value, the properies were not set back to 'normal' Fixed.

save
enforced that "scat", "adp" and "occ" and either all written
or all omitted.

powder
For neutron diffraction, the output of the ^2 contained an
error. The negative scattering length were added as |b|.
Corrected.

mmc
Added a 'set valid, <invalid_moves>' command, that gives you more
control over a termination criterion.

CIF interpreter
Added more flexibility to recognize non standard monoclinic space
groups that are not listed as full Hermann-Mauguin symbol

DIFFEV
restart
Added a new command 'restart <user_generation>' This command compares
the user value to the current value in GENERATION. If the user
value is smaller, the Logfiles, Summary and Last files are
shortened and the GENERATION file is adapted. This lets you step
back to an earlier refinement status. Keep in mind that the later
cycles are irrevocably lost. If in doubt make a backup first.

read
reinstated the ==> 'read' command

release
Added further options to the ==> 'release' command

Manual
Added additional sections to document these changes

CYGWIN
added a substantially revised installation guide for a CYGWIN installation. Please follow the instructions in
AAA_INSTALL_DISCUS_CYGWIN.pdf.
This does not change the standard Windows installation, for which you should use the self extracting archive
Diffuse-v.29.0-win64-181121.exe