Re: [AMBER-Developers] mmpbsa tests (perl and python)

From: case <>
Date: Mon, 29 Mar 2010 14:17:22 -0400

On Mon, Mar 29, 2010, Jason Swails wrote:
> I don't know if they should necessarily be tested by default..

I think it should. Otherwise, we don't find problems, such as the one being
dicsused here.

> Also, what part of the test fails? In my experience, it has been the
> fact that the PBSA has been changing a lot recently and giving
> slightly different numerical results can't find ptraj:

cat mmbpsa.out:

Error: ptraj is needed for MMPBSA
NOTE: All files have been retained for debugging purposes. Type
--clean to erase these files.

Note: the first thing the "Run" script does is to check for ptraj, but that
test passes (because ptraj is indeed in $AMBERHOME/bin.) But 'utils.which'
is failing to find ptraj. I would really appreciate it if someone who knows
something about mmpbsa_py could look at this; I'm really not familiar at all
with this part of the code, or with python. Is 'utils.which' a standard
module? Is it somehow relying on the $PATH variable? I don't think the latter
should be required for running the tests.


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Received on Mon Mar 29 2010 - 11:30:04 PDT
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