Hi Kenneth,
I am looking at this, and will try to make an easyconfig file together with
Ole. But I have a few doubts and questions.
1) Which easyblock should this be based on? ConfigureMake seems to assume a
GNU standard build system, which this most certainly is not. MakeCp seems to
assume manual copy at the end, but "make install" should work here.
2) There is, as you found, a repository of versioned build files. But their
installation instructions download an unversioned tar file from another
location, and that file is different from the versioned one although it builds
with the same version number. Huh. I guess one should contact the developers
and ask
3) The tar file does not unpack into a named subfolder as expected, but
directly into CWD (evil!). It there a standard way to handle this in EasyBuild
?
4) As you correctly saw, it compiles without optimization, except for a few
critical files where -O2 seems to be turned on manually. I'll assume that
your suggestions will fix this.
All in all, I am not impressed! :-)
Best regards
Jakob
--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/
> On 19 Mar 2021, at 12.51, Kenneth Hoste wrote:
>
> 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
