[gmx-developers] regression tests - git failing?

[Berk Hess]

I don't agree.

Of course people run NPT ensembles, but we should have only three two
tests for this:
one NVT and one NPT test.
We want tests to diagnose a problem, not having all test sets fail with
virial issues
because I changed a detail in the Berendsen thermostat.
What we do want is complex tests sets that test nearly everything at the
same time:
NPT, twin-range, position restaints, free energy, etc, to make sure that
there are no problems
when combining algorithms.

Copying test set input files is a very bad idea, these test sets are
made to test parts of the code,
not at all to produce physically meaningful output. The test sets are
surely the worst place
to copy input files from.

Berk

Ran Friedman wrote:
> Just two comments -
>
> I know it's less robust, but I guess most users need to make sure that
> simulations work at constant pressure and temperature, and think that
> the tests should deal with this.
>
> Also, people may use test input files as templates - especially for
> simulations which are not covered by the tutorials.
>
> Ran.
>> OK, I can do that.
>>
>> 1) Generate reference data with 3.3.3 with .mdp options that 4.x can
>> reproduce, i.e. largely without T-coupling and with suitable grid
>> search options.
>>
>> 2) Generate a v-rescaling test with 4.0.5, and note that failure will
>> be expected if testing with 3.3.x
>>
>> Any other gotchas?
>>
>> Mark
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