CHANGES.txt

VERSIONLOG

0.6.0 2019-09-10
  bugfixes: fixed manual displaying
            setting memory twice doesn't abort anymore
            moved platform information to execute at runtime
            minor markup fixes
  added SLURM to the queuing systems
  addel GPL-3.0 license 

0.5.2 2018-05-14
  bugfixes: -H switch now does find the manual 
            -m does overwrite settings from rc
  added `ulimit -s unlimited` to avoid problems at runtime
  system information will be gathered where it is actually running,
  not where it was called from
  internal: exchanged /bsub_rwth_project/ with /bsub_project/ 

0.5.1 2018-04-13
  minor bugfixes
  initial tests with Multiwfn 3.5
  added option to display manual (if installed)

0.5.0 2018-04-11
  Rewrite installation routines
  Added rc handling
  Removed legacy mode 
  Reworked remote mode, i.e. implement another scheduler (BSUB)

0.4.4 2018-01-11
  Warns about local settings.ini
  Addition of example files

0.4.3 2017-12-14
  Execution script can now be created, which can be used to send it to a 
  compute node. Helpful for long calculations and big molecules.
  Scheduler is PBS.

0.4.2 2017-12-13
  Included swith for non-GUI mode.
  Rewite of ugly testFile routine.
  I abandon the idea for submultiwfn. 
  Instead the next version will contain a subroutine to write a script, 
  that can be submitted to a scheduler.

0.4.1
  I rewrote most of the procedures choosing the binary and 
  updated a few other routines to a more elegant code (I hope).

0.4(alpha)
  Updated to version 3.4.1 of Multiwfn.
  Included legacy switch.

0.3(alpha) 
  Further simplification of the installation process.
  Planned:
  Write a script that automagically adapts the binary locations.
  Or analyze the binaries and create an auxiliary file, 
  that make modifying the script unnecessary.
  Extend the functionality of this script with the 
    submultiwfn 
  script, that non-interactively runs the program on the 
  compute nodes (through a PBS scheduler).
  This should be linked, so that redundant checks will not
  be performed.
  I'd like to add the possibility to add more customised 
  settings to the binary paths.

0.2(alpha) 2016-02-08
  A slightly easier routine to set up the binaries. It now 
  requires less tweaking of the script.

0.1(alpha)
  The first working draft of the script.
  Version 3.3.8 of Multiwfn.

(Martin; 0.5.2; 2018-05-14)