Re: [AMBER-Developers] regression test directory

From: Daniel Roe <>
Date: Wed, 28 Jan 2015 09:07:29 -0700

On Wed, Jan 28, 2015 at 7:47 AM, Gerald Monard
<> wrote:
> For the development/maintenance of the SEBOMD part and the QUICK part (=
> ab initio code from Kennie's group) in AmberTools, I would like to set
> up some tests that could be (very) time consuming. These would be mostly
> regression tests to ensure that what is developed doesn't break anything.

I actually have something like this for CPPTRAJ - a more extensive
test suite that takes a bit longer to run but covers almost all
functionality. I keep it separate from the main test suite due to
size/time considerations. I am definitely in favor of this kind of
separation, since currently the main Amber test suite takes (in my
opinion anyway) a prohibitive amount of time to run. Personally I
think that any individual test case should be able to run in less than
2 seconds on a modern processor. I think that only quick tests of
basic functionality should remain in the test directory, with anything
else (that requires a few seconds or more to run) put into something
like a 'reg-test' directory. The 'reg-test' could then be provided as
a separate download that users can run if they like. This would trim
down both test time and tarball size.

So to summarize, I like the idea of something like 'test' / 'reg-test'.


> Given that the current test/ directory (AmberTools+Amber) is ~2 Gbytes
> and that what I will add should not be of any use for a non-developer, I
> think it would be wiser to put my tests somewhere else.
> What I suggest is to create a reg-test/ directory (or any name that
> suits you) in Amber that would not be part of the distribution and that
> could serve for development testing. I would keep (for SEBOMD and
> quick), only relevant tests to ensure a proper compilation for the users
> and move the rest to this directory.
> Is this OK for you all?
> Gerald.
> --
> ____________________________________________________________________________
> Prof. Gerald MONARD
> SRSMC, Université de Lorraine, CNRS
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
> e-mail :
> tel. : +33 (0)383.684.381
> fax : +33 (0)383.684.371
> web :
> ____________________________________________________________________________
> _______________________________________________
> AMBER-Developers mailing list

Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Jan 28 2015 - 08:30:03 PST
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