[ghemical-devel] Re: 1.01 release?

[Tommi Hassinen]

On Tue, 3 Jun 2003, Geoff Hutchison wrote:

> Phew!
>
> I haven't done much ghemical tinkering since my old Linux workstation
> started to have problems with compilation ages ago. (RH8.0 had gcc-3.2
> and it was hard to get gcc-2.x on it.)
>
> I'm now running a Mac OS X laptop for everything, and have ghemical
> MANY_PROJECTS_BRANCH compiled nicely, with a new OpenBabel version
> loaded. I have gcc 2.95, 3.1, and 3.3 loaded and can confirm 2.95 works
> great. I'll try 3.3 later today.

Hi again!  ;)

I'm using gcc-3.3 myself now, and it works, but spits out many warning
messages; I'll fix them a bit later... As far as I know, there are no
problems with any compiler version at the moment.

> There are a few bugs I've caught, so I want to know if there will be a
> 1.01 release, or if I should just switch to the main CVS tree.
>
> (Plus, there are some enhancements from various people at Northwestern
> if I can track them down to get me the code.)

I haven't done any updates to v1.00, nor added any fixes because it seems
to work.

What comes to features etc, I think the v1.50 branch now works almost as
well as the old one, plus it has some improvements added. As you probably
know, it's now split into separate lib and app packages, and what still
needs to be done is the proper installation/configuration of the library;
now it is just installed using /usr/local prefix and you can't affect it.

The improvements in v1.50 are, that it now has only a single "project"
type and a single file format. I also added optional support to the
"amber" force field in molecular mechanics (it's an amino/nucleic acid FF)
and it works now but has strict debug code that will call exit() on any
error (so it's not very user-friendly yet). Also during the last month, I
grabbed back my old project of mol.mech. force field parameter fitting,
and it seems to go forward pretty nicely now. If there's no drawbacks I
guess I'll replace the current Tripos FF with the new force field once I'm
sure it works better and can handle larger set of compounds (probably
during the summer, I'll tell when it comes more timely).

So, I don't see need to update the v1.00, but no need to switch into
v1.50 either (if one doesn't want to look at the new stuff). The v1.00 is
the stable version now and I'm using it also myself in some tasks.

Regards,

	Tommi