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

Mark Tracy Mon, 27 Feb 2006 22:45:05 -0800

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.

;;

-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

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

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