[gentoo-science] Fortran90 codes

[gentoo-science] Fortran90 codes

[Donnie Berkholz]

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I'm beginning to work on a number of packages that require F90, so I may
be working to improve the eclass and so forth soon, depending on how
things go. I know we need a tc-getF77() and tc-getF90(), not sure what
other needs we have -- need to research the bugs a bit.

Current codes for quantum chemistry are on my overlay:
http://dev.gentoo.org/~spyderous/overlay/sci-chemistry/ -- the new ones
are abinit, psi and espresso. Others showing up soon will be schakal,
gabedit, yaehmop.

The ccp4/coot ebuilds are for crystallography and aren't yet working
well enough for portage, but they work OK for local use ( coot 0.1 is
broken, ccp4 has rpath issues ).

Espresso brings up an interesting question -- should we be able to add
packages that do not compile at all with gcc but do with ifc?

Thanks,
Donnie


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Re: [gentoo-science] Fortran90 codes

[M.R. Francis]

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Two comments/questions on this issue:
 1)  I have successfully installed the g95 compiler (no ebuild), and once configured properly, emerge does end up using it.  I installed Octave, and autoconfig found and apparently used g95.  Might that be a good, free (as in speech) alternative to ifc?
 2)  Does anyone know what the status is for gcc-4, with support for Fortran 90/95?
 
 I'm not using Fortran much these days, but I can give a shot at writing an ebuild for g95 and submit a bug.
 
 Cheers,
 Matthew

Donnie Berkholz <spyderous@gentoo.org> wrote: I'm beginning to work on a number of packages that require F90, so I may
be working to improve the eclass and so forth soon, depending on how
things go. I know we need a tc-getF77() and tc-getF90(), not sure what
other needs we have -- need to research the bugs a bit.

Current codes for quantum chemistry are on my overlay:
http://dev.gentoo.org/~spyderous/overlay/sci-chemistry/ -- the new ones
are abinit, psi and espresso. Others showing up soon will be schakal,
gabedit, yaehmop.

The ccp4/coot ebuilds are for crystallography and aren't yet working
well enough for portage, but they work OK for local use ( coot 0.1 is
broken, ccp4 has rpath issues ).

Espresso brings up an interesting question -- should we be able to add
packages that do not compile at all with gcc but do with ifc?

Thanks,
Donnie



		
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Re: [gentoo-science] Fortran90 codes

[M. Edward (Ed) Borasky]

M.R. Francis wrote:
> 2)  Does anyone know what the status is for gcc-4, with support for
> Fortran 90/95?
The impression I have is that the version of gcc 4 on Fedora Core 4 has
a seriously broken Fortran compiler, especially where backward f77
compatibility is required. I'm sure the GCC team has made vast
improvements since then.

The only major chunk of Fortran code I deal with any more is the part of
R and its packages that are in Fortran, and about my only contact with
the Fortran world is through the R mailing lists.

So ... one place to look for gcc4/Fortran90/95 issues would be the
R-devel mailing list archives, which can be found at

https://stat.ethz.ch/pipermail/r-devel/

HTH

-- 
M. Edward (Ed) Borasky

http://linuxcapacityplanning.com

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Re: [gentoo-science] Fortran90 codes

[Donnie Berkholz]

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M.R. Francis wrote:
> 1)  I have successfully installed the g95 compiler (no ebuild), and once
> configured properly, emerge does end up using it.  I installed Octave,
> and autoconfig found and apparently used g95.  Might that be a good,
> free (as in speech) alternative to ifc?
> 2)  Does anyone know what the status is for gcc-4, with support for
> Fortran 90/95?

The gfortran in portage gcc-4.1 snapshots is quite capable although
still missing some features compared to g77 [1]. The gfortran in gcc-4.0
is still reasonable.

> I'm not using Fortran much these days, but I can give a shot at writing
> an ebuild for g95 and submit a bug.

It certainly wouldn't hurt to also have a g95 ebuild, as they do have
different capabilities.

Thanks,
Donnie

1. http://gcc.gnu.org/bugzilla/show_bug.cgi?id=19292


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Re: [gentoo-science] Fortran90 codes

[Mathias W.]

Donnie Berkholz schrieb:
> I'm beginning to work on a number of packages that require F90, so I may
> be working to improve the eclass and so forth soon, depending on how
> things go. I know we need a tc-getF77() and tc-getF90(), not sure what
> other needs we have -- need to research the bugs a bit.
> 
> Current codes for quantum chemistry are on my overlay:
> http://dev.gentoo.org/~spyderous/overlay/sci-chemistry/ -- the new ones
> are abinit, psi and espresso. Others showing up soon will be schakal,
> gabedit, yaehmop.

Is there any progress regarding gabedit? I'd like to use this program 
here with my students. Do you need help with ebuild? Should I try to 
write one (Though I have very limited experience in this).

-- 
Mathias Weigt


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Re: [gentoo-science] Fortran90 codes

[Donnie Berkholz]

Mathias W. wrote:
> Donnie Berkholz schrieb:
>> I'm beginning to work on a number of packages that require F90, so I may
>> be working to improve the eclass and so forth soon, depending on how
>> things go. I know we need a tc-getF77() and tc-getF90(), not sure what
>> other needs we have -- need to research the bugs a bit.
>>
>> Current codes for quantum chemistry are on my overlay:
>> http://dev.gentoo.org/~spyderous/overlay/sci-chemistry/ -- the new ones
>> are abinit, psi and espresso. Others showing up soon will be schakal,
>> gabedit, yaehmop.
> 
> Is there any progress regarding gabedit? I'd like to use this program 
> here with my students. Do you need help with ebuild? Should I try to 
> write one (Though I have very limited experience in this).

No progress, sorry. I forgot I even wrote this, and I haven't had time 
to work on new ebuilds for a while. If you would like to give it a try, 
go for it. Perhaps you'd like to open a new bug once you get an initial 
ebuild and attach it there.

Thanks,
Donnie
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Re: [gentoo-science] Fortran90 codes

[Jan Marten Simons]

Donnie Berkholz schrieb:
> Mathias W. wrote:
>> Donnie Berkholz schrieb:
>>> I'm beginning to work on a number of packages that require F90, so I 
>>> may
>>> be working to improve the eclass and so forth soon, depending on how
>>> things go. I know we need a tc-getF77() and tc-getF90(), not sure what
>>> other needs we have -- need to research the bugs a bit.
>>>
>>> Current codes for quantum chemistry are on my overlay:
>>> http://dev.gentoo.org/~spyderous/overlay/sci-chemistry/ -- the new ones
>>> are abinit, psi and espresso. Others showing up soon will be schakal,
>>> gabedit, yaehmop.
>>
>> Is there any progress regarding gabedit? I'd like to use this program 
>> here with my students. Do you need help with ebuild? Should I try to 
>> write one (Though I have very limited experience in this).
>
> No progress, sorry. I forgot I even wrote this, and I haven't had time 
> to work on new ebuilds for a while. If you would like to give it a 
> try, go for it. Perhaps you'd like to open a new bug once you get an 
> initial ebuild and attach it there.
>
> Thanks,
> Donnie

If somebody picks up the work on the eclass it would be good to take F95 
into account, too.

Thanks,
Jan

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