Carey[too]

Patching (v0.3.1) smaller bugs and addding NBO6 support

- Bugfixes:
  - configure translate bug
  - check for Gaussian profile
  - language bug
  - copyright notice extended to 2020
- Extensions:
  - none
- Added:
  - interface for external NBO6 program
  -script to produce input file for a NBO6 property run

Carey[one]

Patching (v0.3.1) smaller issues and adding license

• Bugfix:
  • corrected version warning for configuration files
• Extensions:
  • recursive checking of a directory tree to chk2xyz
  • Before executing it is possible to list all the filenames in chk2xyz, which would be formatted and translated into coordinates.
• Added:
  • GPL-3.0 license
  • Information script g16.tools-info.sh to display current settings and the license information at request.

Carey

This is the third milestone release (v0.3.0) of tools-for-g16.bash.

Changelog:

• Bugfixes:
  • setting output verbosity from rc,
  • internal sourcing detection fixed, minor refits
• Extensions:
  • predefined route sections with comments
  • options for chk2xyz, -F (force), -S (skip), -B (backup)
  • better configuration scripts (route-builder)
  • option for getenergy, -R (recursive)
• Additions:
  • extra mail interface
  • g16.wrapper script

See also Carey on Wikipedia.

v0.3.0_alpha

Prerelease for testing v0.3.0 alpha

Bobbi[too]

Patching (v0.2.2) some minor issues with handling wrong duration format and extended duration format specification.

Bobbi[one]

Patching (v0.2.1) some issues with handling empty route sections.

Bobbi

This is the second milestone release (v0.2.0) of tools-for-g16.bash.

Major changes to the previous versions include support for the SLURM queueing systen, and (the first draft of) the manual, which can be found in the docs directory.

See also Bobby on Wikipedia.

v0.2.0_alpha2

Prerelease for slurm testing v0.2.0 alpha2

Aadrienne[go!]

This patch (v0.1.5) fixes the handling when reading link0 directives from existing input files. It also fixes the -R switch of g16.spinput and contains some minor restructuring and appearance changes.

v0.2.0_alpha

Prerelease for slurm testing v0.2.0 alpha