The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

Fink is only available in the unstable section (not thoroughly  
tested).  If you do not have this enabled (either via the preference  
panel in FinkCommander or in /sw/etc/fink.config you will not see the  
unstable packages (a design decision not a bug).  If you enable the  
unstable packages, you can then install g95 with a simple "fink  
install g95".  It works.  Having said that you can also download a  
binary from www.g95.org or the source (I did).  You can then  
optionally build a 64 bit version by simply recompiling the libraries  
with 64 bit code (the compiler knows how to do this by default).  I  
suspect that development is quite active on g95 as the date of the  
binary seems to change often.

I should add that abinit (4.6.3) compiles with (almost) no problems  
-- there is one routine in particular that has lines that are too  
long after being preprocessed (this should be fixed, right?).  Fixing  
the continuation breaks allows compilation of the code and passing of  
the tests.  I am now in the process of compiling the mpi version.

Now that I have contributed something (marginally) useful, perhaps I  
can ask a quick question.  I have been working with the CASTEP code  
and ultrasoft pseudopotentials (as generated by Accelrys).  As the  
(geometry relaxation) takes long enough at it is, I would like to use  
the nearest equivalent in abinit, PAW.  I have ported the programs by  
Vanderbilt's group to the mac and am about to start some  
simulations.  My impression from the documentation is that PAW is  
work in progress.  My question is simple, can I use PAW with a  
reasonable level of reliability (similar to that of CASTEP)?


                        Thanks,


p.s. one more thing, for those of you lucky enough to have gone to  
the abinit workshop.  It would be nice if some of the talks could be  
posted on the abinit website for those of us who couldn't go.  ...  
just a thought.


On Aug 22, 2005, at 11:22 PM, james raynolds wrote:

> Dear Colleagues,
>
> I'm trying to install g95 to a Mac OSX box but fink
> can't find the package despite trying all updating
> methods "fink selfupdate" "fink selfupdate-rsync" etc.
>
> Can anyone tell me how to install g95 using fink?
>
> Sincerely,
> Jim Raynolds
>
>
>
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