v0.6.0: Version 0.6.0

- added slurm support to batch file creation
- fixed manual display, must be stored as `Multiwfn*.pdf` in root directory of Multiwfn to be recognised
- tested with Multiwfn 3.6, added disclaimer rather than running all calculations again
- minor bugfixes (see CHANGES.txt)

v0.6.0_alpha

Added slurm #10, minor bugfixes, update all files

small bugfixes; display manual

The manual (if installed) can now be displayed through the wrapper. Some minor bugs in 0.5.0 have been corrected, too.

New installation procedure

This release contains a major rewrite and it is highly recommended to delete all previous installations.

Examples for testing, temporary fix for local settings.ini

Some example files for testing are included in the example directory. These shall demonstrate how to use the -c switch.

It also added a temporary fix for local the local settings.ini problem.

Write PBS scheduler jobscript

Extended functionality to write a jobscript for remote execution instead.

Stable Wrapper

The script comes with basic stable functionality to call Multiwfn, execute it, and log all output. It is capable of running completely non-interactive.