Replace ghemical in Debian Edu? (Was: Bug#826069: libghemical5v5: breaks color rendering and atom generation in ghemical)
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- Cc: Michael Banck <firstname.lastname@example.org>
- Subject: Replace ghemical in Debian Edu? (Was: Bug#826069: libghemical5v5: breaks color rendering and atom generation in ghemical)
- From: Petter Reinholdtsen <email@example.com>
- Date: Mon, 23 Jan 2017 12:31:49 +0100
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Some background: The ghemical tool in Debian have a RC bug and might be
missing in Stretch (See bug #826069). It is listed in a Debian Edu
metapackage (education-chemistry). Michael wonder if perhaps we should
use a replacement:
> Unless there is a "no Qt" policy, I strongly advise to replace ghemical
> with avogadro. Hrm Kalzium depends on libavogadro anyway, but I think
> there is some non-overlapping functionality between the two.
> Ghemical has been unmaintained upstream for many years, and the only
> thing it has going for it is direct quantum chemistry computations via
> libsc (from mpqc); however, those are really very simple.
> Avogadro has a much better GUI and support for geometry optimizations
> via force fields as well; and can read/write output/input of severl
> quantum chemistry packages in Debian; you'd have to run the computation
> yourself, though.
> Also, bkchem might be a better choice than chemtool at this point,
> although none of the 2d drawing packages is really heavily maintained
> right now.
Anyone know? I do not know the tool myself, so I do not know if we
really want it included or can use a replacement. :)