Re: [AMBER-Developers] tleap with 1-4 scaling

From: David A Case <case.biomaps.rutgers.edu>
Date: Mon, 9 May 2011 10:38:24 -0400

On Mon, May 09, 2011, B. Lachele Foley wrote:
>
> I tested tleap with 1-4 scaling on a fresh git pull on Friday. I
> compiled AT and amber with and without the changes and ran tests for
> AmberTools and Amber serial on both. The only test that behaved
> differently after the changes is titled "check tprmtop1.dif", which
> failed for legitimate reasons (the prmtop changed).

Thanks!

>
> I think this is our first time changing actual code, so be duly warned.
> I'll (try to) push the changes in a few minutes. It'll take me a day or
> two more to generate and test patches for 1.4 and 1.5.

I don't see a need for a 1.4 patch(?). First, this is really a new feature,
although it can be argued that it is also a bugfix, since it is needed for
certain types of calculations. I think it's OK then to add this as a 1.5
bugfix, but it also seems quite reasonable to ask people that want this
functionality to upgrade to 1.5; hence no need for a 1.4 bugfix.

Note that, in general, feature enhancements should not be posted as bugfixes.
Borderline cases will be considered on a case-by-case basis.

>
> Do you want me to put a new top file in that test directory? I don't
> mind, but also understand if someone else wants to inspect first.

Go ahead and upgrade the test directory.

...thx...dave


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Received on Mon May 09 2011 - 08:00:03 PDT
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