[gmx-users] Testing

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Aug 1 15:59:54 CEST 2008

This type of notification is a good idea, although I would suggest a  
few things.

- Find a way to make this message visible to people who script their  
installation and redirect their output to log files. For example, if I  
get executable binaries and I can't find the word error or warning in  
any log file then I don't read the thousands of lines and might miss a  
warning message like this.

- While mentioning that the installation should be tested, mention  
what can happen if it is not tested: e.g. "we have verified reports of  
installations that appear successful yielding incorrect dynamics  
because, for instance, the PME is not connecting to the dynamics..."

- I think that the test set should be included and should be  
automatically run, and the binaries deleted if the tests fail, even if  
that makes it a large distribution file and makes the installation  
take 12h. This is scientific software, and how many people include the  
compiler that they use and confirm that they used the test set when  
writing up their methods section? The strict inclusion of a test set  
would make gromacs fast, flexible, free, and fastidiously reproducible.


-- original message --

> We discussed including the test set with the distribution, which would
> simplify the procedure, but decided against it, because the distribution
> would become a lot bigger.

> Maybe we should reconsider this?

I think the most common problem people have is not knowing where to  
get the test
set (I know I've seen it asked several times across this list).  Since  
it's got
its own page on the wiki with all the documentation, maybe it would be  
useful to
simply print a message to the screen after the installation:

"If you would like to test your installation of Gromacs, visit
http://wiki.gromacs.org/index.php/Test-set and download the appropriate set.
This is especially recommended for users who have compiled with gcc 4.x"

Just a thought.


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