Hello,
I've fixed "utils.which" so that it will look for each program in
$AMBERHOME/exe if it can't find it in PATH. I'm working on the other
problem now (but you are right, it's not a short test and I'm guessing
I'll be getting the same error). I believe it has to do with the fact
that the input file we create in MMPBSA.py is no longer compatible
with the current version of PBSA. When we get that fixed, I'll send a
patch for utils.py (which should fix both problems). I can also re-do
the test slightly so it takes far less time and tests GB/PB
separately.
Thanks!
Jason
On Mon, Mar 29, 2010 at 3:29 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Mar 29, 2010, Jason Swails wrote:
>>
>> utils.which does indeed search through PATH (not a standard python
>> function). Should it instead depend on AMBERHOME being present?
>
> The tests are all over the place in this regard, but a great many require
> AMBERHOME to be set correctly, and the manual says to do this. So,
> utils.which should search in $AMBERHOME/bin, and *not* in PATH.
>
> (I put the next problem in a separate email.)
>
> ...thx...dac
>
>
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--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Mar 29 2010 - 14:00:02 PDT
