On Wed, Mar 31, 2010 at 5:43 PM, Geoffrey Hutchison <[email protected]> wrote:
> > More accurately, however, I have watched while a compchem syadmin expert
> has spent an hour compiling MPQC. This requires the BLAS/LAPACK library
> which took him a considerable time to tame - and he's been through this
> before. If I'd had to do this myself (and I do know how to make make and
> configure in general terms) it would have taken me a week or probably
> longer. It was NOT trivial.
>
> No offense, but if a "compchem sysadmin expert" has problems with
> BLAS/LAPACK and has done it before, they're not really an expert.
> BLAS/LAPACK (or ATLAS) are easy to install on every Linux workstation or
> server I have ever used. Indeed, on most compchem Linux machines, it's
> already installed.
>
>
> <http://math-atlas.sourceforge.net/atlas_install/>
Well I won't go into it in detail, but the point is that there are people
who find this easy and people who don't. Among other things we have to
compile it on machine A in a static manner and transfer it to a grid where
most of the libraries have been stripped off.
But in any case *I* didn't find it easy. Firstly you have to *compile* the
program. I've done a lot of compiling (but not recently). I went to
http://www.mpqc.org/mpqc-snapshot-html/compile.html
and tried to follow the instructions. I failed. I am not stupid or
incompetent, simply ignorant. There are a lot of people like me who do not
normally compile Linux programs and who get turned off very rapidly indeed
by the compilation problem.
If I had been wanting to run it on a Windows machine what would I have done?
There is no binary on the MPQC site and no indication of how to compile it
in Windows. It's not trivial.
So I reiterate my problem. Many people want to use compchem programs and
don't know where to start or how to proceed. There is currently a priesthood
of compchemists which makes it very difficult when you don't have one at
hand.
I have no idea what apt-get is and it's not on the MPQC compile page.
The point I am trying to make is that I am suggesting the BO try to make it
easy for chemists, not Linux / Ubuntu / Debian experts , to run a small
number of Open programs. I don't want to compile them, only run them. I know
what the programs do. I do not know and I don't want to know what the
compilers do. Is there a way the BO can help?
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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