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FragIt v1.9.0 Release Notes
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@cstein cstein released this 13 Nov 14:29
· 18 commits to master since this release
fragit-1.9.0
b9148f9

This is a much-needed major revision to remove bugs
and squash problems related to the old-age of FragIt

Updates since v1.8.0

  • FragIt can now read fragment charges from an
    external file. This is specified in the input
    configuration files in

    [fragmentation]
    chargemodel = read test.dat

    where the MMFF94 keyword is replaced with
    read . Each line in the supplied
    file gives two values. The first value is the
    fragment index and the second value is the
    fragment charge. The following example shows
    that the charge of the first fragment is -1
    and the fifth fragment has charge +1. Fragments
    not listed are assumed to be neutral.

    1 -1
    5  1

  • Includes some changes necessary for openbabel
    cooperation with especially version 3.

  • Fixed a few errors in the jmol script and template.

  • Switch to GitHub actions for build system testing.

  • Updated the GAMESS to HMO script to python3

Developer Changes

  • Made substantial changes to align FragIt with how
    python packages should be organized

  • code updates and improvements all around

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