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.sluy...@ugent.be <mailto:michael.sluy...@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
