[ghemical-devel] On MOPAC, g2c.h and header files

[Tommi Hassinen]

On Wed, 3 Aug 2005, Michael Banck wrote:

> Hi,
>
> Struggling (again) with getting the ghemical stack compiled with gcc-4.0
> for Debian, I suspect that libghemical seems to include g2c.h mostly
> because of the copy&pasted libmopac snippets in eng1_qm_mopac.cpp.

Hello,

the f2c package seems to have problems in tracing the quick development of
compilers. There are many many errors with gcc-4, so for some time one
needs to compile mopac7 with gcc-3. I hope there are no problems with
binary compatibility between the gcc-3 and gcc-4...

I also tried to update the mopac7 .c code from .f code using a recent
(2002) version of f2c. It turned out that the new code did not even work
with gcc-3.4 ; only gcc-3.2 and older versions worked. So this is why I
expect we need to use gcc-3 for some time in the future.

> Would it not make more sense to split these out into some publically
> installed header files in libmopac, which could then be included by
> libghemical?

This is a good idea ; I'll start making changes in this direction.

Regards,

	Tommi

PS: one can also leave the mopac7 code out (by dropping --enable-mopac7)
to have a quick temporary solution.