[Wien] Xcrygen compilation

[Michael Sluydts]

Yeah, it takes some getting used to (and may take too much time if only 
used for xcrysden). I've only used it a few times myself, it does work 
nicely for wien2k (with some tweaks of the public easyblock for 13).

Practically you first need to install easybuild itself, which has an eb 
command that builds the software into a specific path (and organizes it 
by software, version, toolchain). It takes an 'easyconfig' file as input 
which contains more info on toolchains and patches used for the 
compilation, while the easyblock defines the more detailed instructions 
(like input for siteconfig for wien). It then builds the software (and 
makes a module file i think). The source it finds in some standard 
directory but there are command-line options to change all the source 
and destination folders etc.

They have a reference site here: http://hpcugent.github.io/easybuild/, 
the slides there link to other pages in their wiki.

Like I said this may be time-inefficient though and I'm not sure if the 
xcrysden install worked fully.

The version they tried it on was 1.5.53, I myself always continued to 
used an old version in my account (1.5.21)  (for which I don't think I 
did anything special). The combination of easyblock/easyconfig and the 
patch in the easyconfig folder may give some hints about what exactly 
they did. Since I need to build it again myself, maybe I'll give it a 
try tomorrow.

The easyconfig and patch are here: 
https://github.com/hpcugent/easybuild-easyconfigs/tree/master/easybuild/easyconfigs/x/XCrySDen

example for wien2k 12.1 install
easyblock: 
https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/w/wien2k.py
easyconfig: 
https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/w/WIEN2k/WIEN2k-12.1-ictce-4.0.6.eb

(when using easybuild itself these things get downloaded with it)

Laurence Marks schreef op 16/07/2014 20:34:
> While I can probably fight my way around installing easyblocks, it 
> would be useful for the general user if a bit more information was 
> provided (by you or your local HPC team). For instance, I suspect it 
> is something like:
>
> * Download the easyblocks module from 
> http://hpcugent.github.com/easybuild (what else is needed ?)
> * cd to the directory (unzip ?) and do "python setup.py install'' (is 
> root access needed ?)
> * Download the script xcrysden (to xcrysden directory ?)
> * do "python xcrysden.py"
>
> N.B., I am probably missing some steps such as setting CC and other 
> environmental variables.including destination.
>
>
> On Wed, Jul 16, 2014 at 12:48 PM, Michael Sluydts 
> <michael.sluydts at ugent.be <mailto:michael.sluydts at ugent.be>> wrote:
>
>     Our local HPC team has been developing a framework called
>     easybuild to quickly recompile various software. They save the
>     configuration in python files called easyblocks. There is one for
>     xcrysden. I'm however not sure if there were any remaining issues
>     (and testing it again/making a new compile has been on my to do list).
>
>     The easyblock can be found here:
>
>     https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/x/xcrysden.py
>
>     Laurence Marks schreef op 16/07/2014 19:41:
>>     Has anyone worked through a .configure (or similar) script for
>>     Xcrygen. The shared & semishared versions on the web page are not
>>     that compatible with recent systems, and I hate (am too lazy) to
>>     start editing makefiles by hand.
>>
>>     -- 
>>     Professor Laurence Marks
>>     Department of Materials Science and Engineering
>>     Northwestern University
>>     www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>>     1-847-491-3996
>>     Co-Editor, Acta Cryst A
>>     "Research is to see what everybody else has seen, and to think
>>     what nobody else has thought"
>>     Albert Szent-Gyorgi
>>
>>
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>
>
>
>
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu> 
> 1-847-491-3996
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought"
> Albert Szent-Gyorgi
>
>
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