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#562 Crash when loading formatted checkpoint files.

v_1.1.0
closed
Geoff Hutchison
Commands / Extensions (96)
5
2016-04-26
2011-10-25
Ben Stein
No

Avogadro nightly (c3794b8) crashes when loading formatted checkpoint files. A patch for gaussianset.cpp is attached.

Discussion

  • Ben Stein

    Ben Stein - 2011-10-25

    Patch

     
    gaussianset.cpp.patch

  • Geoff Hutchison

    Geoff Hutchison - 2011-10-27

    So you have an fchk file with f orbitals? Could you give us an example file? We don't have any examples of higher-order angular momentum cases, so it's extremely easy for bugs like this to slip in.

    Thanks very much,
    -Geoff

     

  • Ben Stein

    Ben Stein - 2011-10-27

    File is too big to attach, but here it is on dropbox:

    http://dl.dropbox.com/u/170166/ti.fchk.bz2

    It only has one f function (and it is only a polarization function, so it doesn't really affect plotting), but that is enough to throw off the GTO counter.

    Ben

     

  • Geoff Hutchison

    Geoff Hutchison - 2012-06-15

    Sorry, I should have closed this a long time ago -- I fixed the bug not long after your bug report. Have you tried a more recently nightly? I'd like to confirm this as closed for v.1.1.

    (The new code should properly handle skipping orbitals up to "i", which I figure should be good enough for a while!)

    Thanks!

     

  • Geoff Hutchison

    Geoff Hutchison - 2016-04-26
    • status: pending --> closed