more versatile handling of selected partition/queue to queuing system header line

libAtoms / ExPyRe

Execute Python Remotely

GNU General Public License v2.0

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more versatile handling of selected partition/queue to queuing system header line #35

Closed bernstei closed 6 months ago

bernstei commented 6 months ago

Move queueing system header's partition line (--partition or -q) from default into user-specified portion (in each system specified in .expyre/config.json), since some slurm systems use --qos as the relevant argument

Remove dependence on pandas in xpr ls