On Wed, Mar 31, 2010 at 6:26 PM, Noel O'Boyle <[email protected]> wrote:
> >
> > 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?
>
> I do agree. All C++ open source projects (OpenBabel included) should
> make use of the OpenSUSE build system to provide binaries for all of
> the Linux distributions.
>
> This sounds a useful way forward. Does this mean that there will be several
linux binaries and that we simply choose the one we require? If so that
would have saved me some hours.
I do understand that it's not trivial on Windows. But I imagine it's not
impossible
The performance is NOT critical for many operations. let's say it takes 1
minute for a job to run in on Open code in a student environment. Let's say
that by spending hundreds or thousands of dollars with a commercial provider
of QM code it runs in 30 seconds. Or even 1 second. Which would you choose?
many people would choose the Open option. Let's try to make it available.
I do not agree that understanding compilers is necessary for understanding
compchem :-)
P.
--
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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