v.5.28.0

DIFFEV
Added a "release" command, that is complementary to the "fix" command

DISCUS
Improved the memory handling, predominantly in 'pdf', which now releases large memory usage automatically. All 'reset' and the global 'discus reset' command will likewise release much more memory. This is also done automatically when a discus slave is invoked by the DIFFEV run_mpi slave.

mmc Added an option that gives more control over termination criteria 'set valid'

Corrected calculation of ^2 for neutron (and anomalous) scattering. Negative scattering lengths were added as absolute values....

surface Corrected a bug that occurred for large crystals

save Enforced that the keywords 'scat', adp' and 'occ' must be equivalent.

Added a 'show res' command to 'fourier' and 'connectivity' menus

deco
Corrected rare infinite loops for small crystals
The 'bridge' mode was revised to require to separate 'bond' instructions. Sorry, this is not backwardsa compatible....

v.5.27.2

Moderate Update and BUG correction

DIFFEV
addad a new command 'release' to work complementary to 'fix'
corrected internal behavior of the initialization

DISCUS
Improved behavior of deco, fixed some BUGs, implemented more error checks
Corrected yet again the therm command
Corrected behavior of symmetry menu
if a limited selection of molecule types were selected, yet all molecule numbers
were included, empty molecules were generated. FIXED

KUPLOT
added a line of the best values to the 'kpara' plot

v.5.27.1

A small update

Fixed the interpretation of user provided vectors in expressions like
variable real, vector, dim:[3]
eval vector[1]+vector[2]

v.5.27.0

Fixed the molecule issue in v5.26.1
Molecules were not recognized properly at a read internal.
In addition, read was changed to recognize properly if the first atom of
a molecule is outside the first unit cell.

Finished the 'reset' commands in all menus and the global reset.

Minor Bug fixes (from v.26.1)

An error status "set error, live" still caused MPI termination.

DISCUS
RMC Corrected setting of minimum distance constraints at 'set mdis' command

Several BUG fixed related to molecules, (read, save, replace)
Improved restoration of old structure in DECO if deco failed.

Set more stringent control on teh application of periodic boundary conditions and the
quick/exact calculation mode see purge, deco, domain, stack and the commands
'set crystal', set mode' in 'chem'

v.5.26.0

Moderate update and BUG fixes

DIFFEV
The compute:serial option did not allow to use two successive "run_mpi" commands prior to the next 'compare' command. Fixed so that command like this are possible
run_mpi discus, dis.discus.mac, repeat:REF_NINDIV, compute:serial
run_mpi kuplot, kup.diffev.mac, repeat:1, compute:serial
compare

DISCUS
Added export options to write:
CIF minimum cif file
RMCprofile Version 6 and 7 file formats
VASP write the POSCAR file

All fourier: Atom types for which no atoms are in the structure, automatically get a scattering length/atomic form factor of zero. This eliminates the need to assign a scattering length to these (dummy) atoms. Previously you had to use the 'scat' command within the 'fourier' menu to do this.

v.5.26.1

Careful PLEASE wait, a bug related to molecule read needs to be fixed!
Reinhard Neder Sep 21, 18:00 (GMT+1)

Minor Bug fixes

An error status "set error, live" still caused MPI termination.

DISCUS
RMC Corrected setting of minimum distance constraints at 'set mdis' command

Several BUG fixed related to molecules, (read, save, replace)
Improved restoration of old structure in DECO if deco failed.

Set more stringent control on teh application of periodic boundary conditions and the
quick/exact calculation mode see purge, deco, domain, stack and the commands
'set crystal', set mode' in 'chem'

v.5.25.0

Windows release:
Modified the possibilities to change font size
Directory paths can now be copied into the DISCUS_SUITE window with a CTRL-v or CTRL-SHIFT-V

DISCUS
decorate menu:
Added the option to tilt molecules
domain menu:
Switching between internal and external content files caused a crash Fixed
read menu
Corrected behavior to read files that were saved from DISCUS and contain molecules
help
bug fix that occurred when getting help on the error messages

v.5.24.0

DISCUS
Improved the memory management to reduce possible memory leaks

Introduced a new 'storage' menu that allows the user to view and manage internally stored crystal structures

Started a 'reset' command that puts DISCUS into startup conditions. (Still incomplete)

Command Language
improved the learn command to write comments to the macro file as well

v.5.23.0

DISCUS

property
Added the possibility to use coordination number ranges as "property"
plot
Added a 'reset' command to the menu

v.5.22.0

Revised the Manuals, started to add links within and between the individual manual files

Augmented the welcome screen a bit to guide users to the on-line help and the manual files

DISCUS
Added the possibility to plot the structure interactively , see online-help at discus/plot and the DISCUS Manual