I have some python code that I'll start to stress test and maybe commit to
the PyQuante2 repository sometime real soon. There's probably nothing
valuable in the code right now, but maybe after the debugging process I'll
know enough to help out with the process.
Guess I should figure out how to build Avogadro...
On Mon, Apr 7, 2014 at 2:45 PM, Marcus D. Hanwell <
marcus.hanw...@kitware.com> wrote:
> Rick,
>
> It is the former (to/from Cartesian, corner cases), it was also in
> progress as I moved between positions and I never got around to it. I
> would welcome input on robust implementations, and can handle the
> Avogadro side. I would gladly update the Avogadro 1.1 version, and am
> eager to port this to Avogadro 2.
>
> Thanks,
>
> Marcus
>
> On Mon, Apr 7, 2014 at 4:36 PM, Rick Muller <rpmul...@gmail.com> wrote:
> > Marcus,
> >
> > Thanks for the reply. What's the probably getting the zmatrix robust? Is
> it
> > the conversion to cartesian coordinates, or the interaction with the
> rest of
> > Avogadro? I might be able to help with the former, but probably not the
> > latter.
> >
> > Rick
> >
> >
> > On Mon, Apr 7, 2014 at 10:51 AM, Marcus D. Hanwell
> > <marcus.hanw...@kitware.com> wrote:
> >>
> >> Hi Rick,
> >>
> >> On Mon, Apr 7, 2014 at 12:46 PM, Rick Muller <rpmul...@gmail.com>
> wrote:
> >> > I'm interested in using the Z-matrix tool in Avogadro. I'm currently
> >> > using
> >> > Avogadro v1.1.1, and the tool does not appear in the toolbar or the
> >> > menus.
> >> > Can I enable it, or do I need to download a newer build to get it?
> >> >
> >> It is not enabled by default because I never got it working in a
> >> robust way. It is enabled by a build flag, I could enable it in the
> >> next release builds by default (and would like to revisit this as it
> >> would be great to get working).
> >>
> >> Thanks,
> >>
> >> Marcus
> >>
> >>
> >>
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> >
> >
> >
> > --
> > Rick Muller
> > rpmul...@gmail.com
> > 505-750-7557
> >
> >
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--
Rick Muller
rpmul...@gmail.com
505-750-7557
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