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<div class="moz-cite-prefix">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). <br>
<br>
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.<br>
<br>
They have a reference site here:
<a class="moz-txt-link-freetext" href="http://hpcugent.github.io/easybuild/">http://hpcugent.github.io/easybuild/</a>, the slides there link to
other pages in their wiki. <br>
<br>
Like I said this may be time-inefficient though and I'm not sure
if the xcrysden install worked fully.<br>
<br>
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.<br>
<br>
The easyconfig and patch are here:
<a class="moz-txt-link-freetext" href="https://github.com/hpcugent/easybuild-easyconfigs/tree/master/easybuild/easyconfigs/x/XCrySDen">https://github.com/hpcugent/easybuild-easyconfigs/tree/master/easybuild/easyconfigs/x/XCrySDen</a><br>
<br>
example for wien2k 12.1 install<br>
easyblock:
<a class="moz-txt-link-freetext" href="https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/w/wien2k.py">https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/w/wien2k.py</a><br>
easyconfig:
<a class="moz-txt-link-freetext" href="https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/w/WIEN2k/WIEN2k-12.1-ictce-4.0.6.eb">https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/w/WIEN2k/WIEN2k-12.1-ictce-4.0.6.eb</a><br>
<br>
(when using easybuild itself these things get downloaded with it)<br>
<br>
Laurence Marks schreef op 16/07/2014 20:34:<br>
</div>
<blockquote
cite="mid:CANkSMZBR6-KMcW7G3m9pWtMKsiCCwHYKvv=Sg5FvJ9owTj5yZA@mail.gmail.com"
type="cite">
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<div dir="ltr">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:
<div>
<br>
</div>
<div>* Download the easyblocks module from <a
moz-do-not-send="true"
href="http://hpcugent.github.com/easybuild">http://hpcugent.github.com/easybuild</a> (what
else is needed ?)</div>
<div>* cd to the directory (unzip ?) and do "python setup.py
install'' (is root access needed ?)</div>
<div>* Download the script xcrysden (to xcrysden directory ?)</div>
<div>* do "python xcrysden.py"</div>
<div><br>
</div>
<div>N.B., I am probably missing some steps such as setting CC
and other environmental variables.including destination.</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Wed, Jul 16, 2014 at 12:48 PM,
Michael Sluydts <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:michael.sluydts@ugent.be" target="_blank">michael.sluydts@ugent.be</a>></span>
wrote:<br>
<blockquote class="gmail_quote">
<div>
<div>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).<br>
<br>
The easyblock can be found here:<br>
<br>
<a moz-do-not-send="true"
href="https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/x/xcrysden.py"
target="_blank">https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/x/xcrysden.py</a><br>
<br>
Laurence Marks schreef op 16/07/2014 19:41:<br>
</div>
<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">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.<br>
<div><br>
</div>
-- <br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a moz-do-not-send="true"
href="http://www.numis.northwestern.edu"
target="_blank">www.numis.northwestern.edu</a>
1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen,
and to think what nobody else has thought"<br>
Albert Szent-Gyorgi </div>
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<br>
<br>
<div><br>
</div>
-- <br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a moz-do-not-send="true"
href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a>
1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought"<br>
Albert Szent-Gyorgi
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