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baoilleach / qmspeedtest

Quantum Chemistry speed test
BSD 2-Clause "Simplified" License
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Support version information in directory structure #2

Closed mbanck closed 10 years ago

mbanck commented 10 years ago

Right now, only a subdirectory per QM package is used in the directory structure. To more easily compare different versions, it would be nice if an additional directory level specifying the version would be introduced, as done by the orca/dalton fork of the project.

Similarly, the version could be a dedicated column in the summary table.

baoilleach commented 10 years ago

There are two ways to go; either encode everything in directory names and have a flat structure, or have quite long directory hierarchy i.e. baoilleach-machine1-nwchem-6.3 or baoilleach/machine1/nwchem/6.3. The nice thing about a flat structure is that it makes it easier for everyone to stay in synch; it will also be clear which results can be compared with which.

Any thoughts?

mbanck commented 10 years ago

I guess a flat structure is fine, but I would suggest using "$USER-$COMPILER-$PACKAGE-$VERSION" as naming scheme - if a user really wants to submit two result sets, they can differentiate via "foo_machine1" and "foo_machine2" I guess. On the other hand, the compiler is something which probably has the biggest impact on performance.

Just my two cents, anyway.

baoilleach commented 10 years ago

Now that I think about it, we don't need an overall plan. I can just do whatever, and you can pull the results in. So long as your directories have a different name, everything's cool. If not, then you need to sort it out at your end.

So I guess what I'm saying is, it's all cool, so long as it's obvious to the user.