Appended to my todo-list: make system calls to external QM programs more robust (I'm currently collecting things that should go into a bugfix).
I'd rather stick with using `which` to test for existing executables. If found, the corresponding QM program will in most cases be correctly installed. The name clash for Orca is new to me. A simple and robust solution is to check for a more exotic executable that is part of the Orca QM program distribution, for example orca_cpscf, and determine the executable path this way.
All the best,
Andy
On Jan 18, 2013, at 2:12 PM, Jason Swails wrote:
> On Fri, Jan 18, 2013 at 4:41 PM, David A Case <case.biomaps.rutgers.edu>wrote:
>
>> On Fri, Jan 18, 2013, Ross Walker wrote:
>>
>>> Or just 'yum remove ORCA'? - Or whatever the Ubuntooo equivalent is?
>>
>> I'm pretty sure that /usr/bin/orca comes with a minimal Ubuntu
>> release...it's
>> on my virtual machine, to which I add only the stuff needed for Amber.
>>
>> In any event, it's clear that many users will have an existing orca
>> program, and we have to live with that. Demanding that users know how to
>> do an "absolute minimal" install (whatever that is), and to remove any
>> programs that Amber doesn't like, is a non-starter. We can't really say
>> that visually-impaired people can't use Amber....
>>
>> We might reasonably ask that Amber users wanting to use Frank Neese's
>> program
>> set up an ORCA (or maybe AMBER_ORCA) environment variable.
>>
>
> What about just adding it to the orca namelist input section? And maybe do
> that with all external QM/MM calls? We can have a 'search path' option or
> whatnot for testing... idk, just throwing out ideas.
>
>
>>
>> ...dac
>>
>>
>> _______________________________________________
>> AMBER-Developers mailing list
>> AMBER-Developers.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>>
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Jan 18 2013 - 18:00:02 PST
