Gromacs 3.3.1 Update

[ephemeron@…]

Updated to gromacs 3.3.1. Tested on G5 Dual-2.0ghz. It seems to require /opt/local/lib/gromacs/bin be added to the path for the binaries to be accessible, is that normal? I didn't change anything relevant to that in the Portfile.

Here's the Portfile diff:

--- Portfile.old	2004-12-02 22:41:11.000000000 -0500
+++ Portfile	2006-08-15 14:37:38.000000000 -0400
@@ -1,8 +1,8 @@
 # $Id: Portfile,v 1.10 2004/12/03 03:41:11 gwright Exp $
 
 PortSystem 1.0
-name		gromacs
-version		3.1.5_pre1
+name	gromacs
+version	3.3.1
 revision	0
 categories	science math
 maintainers	darwinports@opendarwin.org
@@ -16,9 +16,9 @@
 	usually dominate simulations) many groups are also using it for \
 	research on non-biological systems, e.g. polymers.
 platforms	darwin
-master_sites	ftp://ftp.gromacs.org/pub/beta/
-checksums	md5 edfca24da79d0e89eb34548098909fd3
-depends_lib 	lib:sfftw:fftw-single
+master_sites	ftp://ftp.gromacs.org/pub/gromacs/
+checksums	md5 1af34a99950813ca7cf893253c447cd1
+depends_lib 	lib:sfftw-3:fftw-3-single
 configure.env	LDFLAGS="-L${prefix}/lib" \
 		CPPFLAGS="-I${prefix}/include"

[gwright@…]

I'll give it a try. In the future, please make patch files an attachment; do not put them in the comments. It is not reliable to cut and paste patch files from a browser. Thanks.

-Greg

[gwright@…]

Committed, thanks!

BTW, putting the binaries in ${prefix}/lib/${name}/bin (or ${prefix}/lib/${name}) is not uncommon for programs that have lots of little executables. There is usually a driver script in ${prefix}/bin, though. For example, the ghc (haskell compiler) binaries are in ${prefix}/lib/ghc-${version}, with a simple driver script in ${prefix]/bin.

-Greg