Friday, October 18, 2013

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!