Re: [AMBER-Developers] Makefile suggestions for AMBER and AMBER Tools

From: case <>
Date: Wed, 3 Mar 2010 22:20:42 -0500

On Wed, Mar 03, 2010, Ross Walker wrote:
> I am still grappling with trying to merge pmemd into the makefiles and
> coming across all sorts of issues with building amber tools etc. One thing I
> wanted to canvas opinion on though was combining AMBER and AMBERTools
> building. One idea I thought would be to have a single master makefile that
> has various rules to call Makefile_at and a new Makefile_amber

Please leave off trying to make things like a "single master makefile"
until you have a chance to see what the tree will look like in the release
candidates. There will no longer be a "Makefile_at" at that point, and
the build process will be much cleaner. One might still want some master
test (although right now, I can't see that much is gained by doing that),
but trying to merge Amber11 and AmberTools off the present CVS tree
structure will just cause me to tear my hair out.

Also, please be careful with fixing "all sorts of issues with building amber
tools etc." We are very close to having too many cooks stirring the broth
here. If you have specific suggestions, please just post them, but don't do
anything in CVS that does more than very localized fixes for clear problems.

These comments apply to everyone, not just Ross. I'd like to ask people
to dramatically scale back commits to CVS over the course of the next few
days: I'm expecting NEB commits soon, plus some (localized?) work on sqm/PM6,
plus CUDA improvements, and (I guess) some new code for keeping track of
pieces of the energy in sander. But we are past the point of saying "hey,
I see a great way to make the code cleaner", or "hey, I can get rid of
some innocent warning this compiler is spitting out."

If you feel you want to help, PLEASE, look at the Users' Manuals: update the
references, fix both the out-and-out errors and the (more common) ambiguous
or confusing wording.


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Received on Wed Mar 03 2010 - 19:30:04 PST
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