Hi Ole,

On 18/03/2021 18:29, Ole Holm Nielsen wrote:
Dear Easybuilders,

I have received a request to provide the software AFLOW - Automatic FLOW for Materials Discovery (http://aflow.org) with an installation page at http://aflow.org/install-aflow/

Question:  Has anyone been working on an EB module for AFLOW?

I don't know of anyone who has worked on installing AFLOW with EasyBuild, unfortunately.

I took a quick look at it myself, and it's basically just a "make", and then copying stuff in the right place (+ some symlinks sprinkled on top, it seems). Versioned source tarballs are available at http://materials.duke.edu/AFLOW/ .

It's a bit messy, but we've seen a lot worse. :)


One thing though: make very sure you specify the compiler options to use via:

buildopts = 'OPTS="${CXXFLAGS}"'

By default, OPTS is empty in the Makefile, which implies compiling with no specific compiler options.

And with -O0 being the default in g++, that's *not* a good idea.

I wonder if the developer of AFLOW is aware of that, because also his handy "xaflow" installation script doesn't seem to specify any compiler options, not even something like (-O2).

I could have overlooked something, I didn't try the actual installation myself, but it's definitely something to look out for...


regards,

Kenneth


Thanks a lot,
Ole

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