Re: [AMBER-Developers] changing headers, other cosmetic changes to Amber outputs

From: Scott Brozell <>
Date: Sat, 27 Feb 2016 19:03:26 -0500

On Sat, Feb 27, 2016 at 10:01:59AM -0500, Jason Swails wrote:
> > On Feb 27, 2016, at 9:34 AM, David A Case <> wrote:
> >> On Fri, Feb 26, 2016, git repository hosting wrote:
> >> The project "git repository for AMBER":
> >>
> >> RCW: Sander header goes to v16. PMEMD header changed from Sander since
> >> PMEMD is no longer a subset of Sander to PMEMD and to v16. This breaks
> >> all the tests and means we can't use the same saved output for both
> >> pmemd and sander right now - bt I suggest we just update dacdif to strip
> >> this line from the comparisson. I can try to do this but would be good
> >> if someone can help so I can get other stuff done.
> >
> > While I appreciate Ross' efforts here, I think this is making this effort
> > much harder than it needs to be. So much so that I am tempted to revert this
> > change.
> >
> > Here's what I think we should do:
> >
> > Don't worry about such cosmetic things for now. Once we get to a space
> > where sander and pmemd pass all the tests (at least on some reference
> > platform), then it is easy to automate the process of making cosmetic changes
> > like this: see the $AMBERHOME/test/update script. I'll volunteer to make sure
> > this happens....
> This has already been done, and I think it's pretty robust. The main thing we are working on now is updating tests for new defaults.

For closure on this thread, the this that Jason said is done refers to
Ross's request to update dacdif, not the reversion that tempted Dave:

commit 7d2fe81ee2c2786ba0dcb62ed2b9a72ddf8c6011
Author: Jason Swails <>
Date: Fri Feb 26 21:38:14 2016 -0500
Ignore Amber SANDER and Amber PMEMD lines in dacdif, since those no longer agree.


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Received on Sat Feb 27 2016 - 16:30:04 PST
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