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correctly pass down optimization flags in CP2K easyblock #1293

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merged 1 commit into from
Dec 12, 2017

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@boegel boegel commented Nov 21, 2017

I recently discovered that the optimisation flags that EasyBuild wants to use are not being passed down properly, only the optarch flag controlling the processor architecture to optimise for (e.g. -xHost or --march=native) was.

This is probably for historical reasons, but I consider this a bug now.

The main impact is that compiler options related to floating-point correctness, like -fp-model source, are not being passed down, which may (significantly) impact accuracy of the obtained results.

This change has made a big difference in the number of failing tests, see also the discussion in #1174.

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lgtm

@damianam damianam merged commit 5911a43 into easybuilders:develop Dec 12, 2017
@boegel boegel deleted the CP2K_opt_flags branch December 12, 2017 14:19
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