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lmmentel / ase-espresso

ase interface for Quantum Espresso
GNU General Public License v3.0
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creation of siteconfig for parallel calculation with the SGE scheduler #6

Closed maxfxam closed 3 years ago

maxfxam commented 7 years ago

I am trying to run ASE/ESPRESSO/BEEF on a cluster with SGE scheduler(http://gridscheduler.sourceforge.net/htmlman/manuals.html). The QuantumEspresso (5.1.r11289-pybeef version) installed there runs well for parallel calculation. But I am missing some information on how to configure the ase-espresso interface on clusters with SGE scheduler. It will be great if the SiteConfig can cover it.

lmmentel commented 7 years ago

I made a first draft of the SGE support in SiteConfig class. The changes are in the ll branch. I do not have access to a cluster with SGE so it would be great if you could test the code and I'll merge it if it works.

Remember that currently SGE is not detected automatically by Espresso so to use SGE pass the site='SGE' to Espresso or iEspresso on initialization.