Gromacs update to v4.0 + variants

[mlund (Mikael Lund)]

Upgrade of gromacs from 3.3.1 (broken 10.5) to 3.3.3. Implemented variants +double and +mpi for double precision arithmetics and Open MPI support, respectively.

Tested on macos 10.5.3, i386.

[mjhsieh (Mengjuei Hsieh)]

the port filename is confusing though. :-)

[mlund (Mikael Lund)]

"Short Summary: [port] [version] [concise description]"

...sorry missed that part - will behave next time ;)

[mjhsieh (Mengjuei Hsieh)]

error on Powerpc platform

[mlund (Mikael Lund)]

On powerpc, macports gcc 4.2 is now used to compile as this is the only way I was able to compile gromacs under ppc. For the time being the mpi variant is disabled due to incompatible combinations of lammpi, openmpi, ppc and intel.

[mlund (Mikael Lund)]

Added a "nox" variant to disable X11 dependencies.

[jmroot (Joshua Root)]

Could you please separate the whitespace changes from the functional changes?

[mlund (Mikael Lund)]

Replying to jmr@macports.org:

Could you please separate the whitespace changes from the functional changes?

I don't know how to do that, save manually with the risk of making mistakes. Can it be done in another way? And is this crucial for such a short portfile?

[mf2k (Frank Schima)]

AFAIK, it must be done manually. By the same token, since it's a small file, it won't be that hard to do ;). It's just hard to see what changes you made because it looks like everything has changed due to the (nice) spacing fixes.

[mlund (Mikael Lund)]

White space changes removed altogether.

[mf2k (Frank Schima)]

I ran it but it seems to conflict with mono:

--->  Activating gromacs @3.3.3_0
Error: Target org.macports.activate returned: Image error: /opt/local/share/man/man1/disco.1.gz is being used by the active mono port.  Please deactivate this port first, or use the -f flag to force the activation.
Error: Status 1 encountered during processing.

[mlund (Mikael Lund)]

Updated to Gromacs 4 which also solved the mono conflict.

[mf2k (Frank Schima)]

Committed revision r40991. Thanks! Now you can fix the whitespace and lint problems! :)

[ryandesign (Ryan Carsten Schmidt)]

Syntax error on PowerPC:

Error: Error executing darwin_powerpc: invalid command name "build_lib-append"
Error: Unable to open port: Error evaluating variants

Fixed in r41003.

Is the older gcc 4.2 really necessary, or would the current gcc 4.3 work too? I can try building it in a moment. If gcc 4.3 will work, we should use that instead of forcing people to build the older version.

Also, a variant to disable X11 support is usually called "no_x11", not "nox".

[mlund (Mikael Lund)]

It would be great if you could test on PPC/gcc 4.3. Gromacs 3.x does not compile with the Apple supplied gcc 4.0.1 on ppc, hence this work-around. Unfortunately I no longer have access to a PPC mac, so I can't test if this is also the case with Gromacs 4. Thanks / Mikael

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Milestone Port Updates deleted