Re: [AMBER-Developers] Looking for another volunteer--make a "fast" test suite?

From: David Cerutti <>
Date: Wed, 6 Sep 2017 13:33:12 -0400

One other thing we might do is have each of us go into our respective
projects and ensure that the tests are running as efficiently as possible.
For example, rather than 50 steps of MD printing every ten iterations, can
the same quality assurance be got in ten steps printing every two
iterations? For sander/pmemd, startup time is still a significant
overhead, but shave 40% off many of the test cases and that'll take the
edge off the problem. (Another thing to mention is that if your test needs
50 steps to monitor numbers with four places after the decimal and ensure
the code is not subtly corrupted, a more sensitive metric needs to be
devised to get at lower significant figures.) I think that part of the
problem here is like pollution: each test contributing an extra few seconds
goes a long way to making the suite as a whole bloated.


On Wed, Sep 6, 2017 at 12:14 PM, Daniel Roe <> wrote:

> On Wed, Sep 6, 2017 at 10:30 AM, Jason Swails <>
> wrote:
> > My suggestion is to move from gitosis to a tool that implements a
> > PR/CI-gating workflow like GitLab (which can be self-hosted). Disable
> > pushing directly to master and make every change pass through a gated
> pull
> > request that enforces some level of quality before merging is permitted.
> Yes, let's do this! But only once we've come up with a far more
> compact test suite per DAC's previous request. The full test suite can
> still be run nightly.
> -Dan
> --
> -------------------------
> Daniel R. Roe
> Laboratory of Computational Biology
> National Institutes of Health, NHLBI
> 5635 Fishers Ln, Rm T900
> Rockville MD, 20852
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Received on Wed Sep 06 2017 - 11:00:03 PDT
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