Release of FragIt 1.3

I'm proud to announce the immediate availability of FragIt 1.3!

From the release notes:

 * Stabilization of the API for 3rd party uses

 * API has support for a QM-region in the XYZ-MFCC
   writer. This QM-region can be expanded by including
   covalently bound or hydrogen bound neighbours.

   This support is slated to be included more generally
   in a future fragit 1.4 release series.

 * A visually more pleasing color scheme. We are no
   longer living in an 8-bit world.

 * FragIt now exits more cleanly if it cannot find itself.

The visually more pleasing color scheme was discussed in a previous post.

Release of FragIt 1.2

After a ferocious development spree, I am proud to announce the release of FragIt 1.2.

Under the hood, it has primarily been reworking some of the finer details of the API to allow for better integration with programs wishing to use it.

Directly from the release-notes:

This release provides Molcular Fragmentation with Conjugate Caps (MFCC) support through FragIt. Currently, it dumps all capped fragments and all caps as separate .xyz files so you can process them further on in the quantum chemistry code of your choice. You can access it through the writer = XYZ-MFCC option in the [fragmentation] group.
This release also includes some updated API for better integration with other codes that wants to interface with FragIt.

FragAway!