[ghemical-devel] ghemical/libghemical works again, +some improvements

[Michael Banck]

On Thu, Jan 23, 2003 at 04:25:22PM +0200, Tommi Hassinen wrote:
> On Thu, 23 Jan 2003, Michael Banck wrote:
> 
> > > install libghemical and then ghemical (logically :) ; the configure script
> > > of ghemical is so far unable to find libghemical files and it is assumed
> > > that they were installed with prefix=/usr/local (the default one).
> >
> > Outch. This should be fixed ASAP, methinks. I'll take a look at it later
> > on.
> 
> Thanks!

Well, the first problem I ran into was that I didn't have f2c.h
installed. The configure-script should probably exit with an error if it
cannot find it.

But this leads to another question: If you factor out libghemical,
wouldn't it make sense to give MOPAC a seperate source tree, too? 

In fact, I've met one person at our uni who had quite a hard time
messing with it and trying to get it compiled on Linux (I pointed him to
ghemicals version of MOPAC, I don't know it that helped or not). I don't
know if there would be many people around interested in maintaining the
source (I know that I don't have the time and expertise in Fortran77),
but at least this would clean up libghemical considerably.

I started autoconfiscating MOPAC7 a year ago or so, but I can't find
this anymore on my harddisk at the moment. Anyway, it doesn't look
overly complex, so I could do it again if you decide to split MOPAC off.

bye,

Michael