TABLE OF CONTENTS
::pwtk::queue::runMOLECULARPDOS
SYNOPSIS
proc ::pwtk::queue::runMOLECULARPDOS {queueSystem head} {
PURPOSE
Run the molecularpdos.x program via queueSystem.
ARGUMENTS
- queueSystem -- name of batch queuing system (e.g. slurm, ll, lsf, ...)
- head -- rootname of the input file (for example the rootname of file.inp is file)
SOURCE
variable scriptBody set head [::pwtk::headname $head {.mopdos.in .mopdos.inp .in .inp}] set ihandle [::pwtk::input_handle] ::pwtk::mpdi_fprint $head.pp.in set script_ { \$PREFIX \$MOLECULARPDOS \$POSTFIX $ihandle $head.mopdos.in > $head.mopdos.out } append scriptBody($queueSystem) "[subst -nocommands $script_]\n" }