Re: [Fink-devel] ghemical, freeglut, 10.4

[Mark T. <tra...@co...>]

William Scott wrote:

>   Hi Folks:
>
> I just changed ghemical's dependency (not to be confused with
> chemical dependency) from glut to freeglut on my machine and verified
> that this works.
>
> There is currently no maintainer for ghemical.  Does anyone mind if I
> update it?  Unless someone is chomping at the bit, I could try to
> maintain it and possibly augment it (it currently lacks the
> functionality provided by external code, if I am reading the web page
> right).
>
The current version of ghemical in fink (1.0.x) has babel and mini- 
mopac support built in. The newer 1.9x series uses externals for  
those. One of those external functionalities is MPQC-- the Massively- 
Parallel Quantum Chemistry package. I have gotten it to build in  
uniprocessor mode, but I don't really want to maintain a fink package  
since I lack the massively-parallel hardware to test it the way it  
was meant to be used. If anyone is interested, you need a few things:
mpqc-2.3.0.tar.bz2  (the latest version from mpqc.sourceforge.net.  
Anything earlier won't work)

gcc 4  (gcc 3.3 failed miserably)

fortran (g77-3.4.3-13 worked for me)

the following flags for configure:
   --disable-parallel --with-libdirs=-L/sw/lib -framework vecLib -- 
with-flibs=-lg2c
The funny business with putting -framework vecLib in libdirs is  
because configure ignores certain popular environment variables like  
LDFLAGS.

and this patch for configure:
--- configure.original  2006-02-27 21:23:51.000000000 -0800
+++ configure   2006-01-14 11:03:42.000000000 -0800
@@ -4312,7 +4312,7 @@
            ;;
            # Ignore these flags.
-        -lang* | -lcrt[01].o | -lcrtbegin.o | -lc | -lgcc | -libmil  
| -LANG:=*)
+        -lang* | -lcrt[012].o | -lcrtbegin.o | -lc | -lgcc | -libmil  
| -LANG:=*)
            ;;
          -lkernel32)
            test x"$CYGWIN" != xyes &&  
ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"

The result passes make check0 in 20 minutes and make check1 in 31  
hours, with no errors on my 700MHz G4 iMac. I'm afraid to try make  
check2.

Cheers,
Mark Tracy