TABLE OF CONTENTS
::pwtk::queue::run
SYNOPSIS
proc ::pwtk::queue::run {queueSystem program head} {
PURPOSE
Run generic Quantum-ESPRESSO program via queueSystem.
ARGUMENTS
- queueSystem -- name of batch queuing system (e.g. slurm, ll, lsf, ...)
- program -- name of specific Quantum-ESPRESSO program
- head -- rootname of the input file (for example the rootname of file.inp is file)
SOURCE
variable scriptBody set head [::pwtk::headname $head {.in .inp}] set prog [::pwtk::findExecutable $program] set ihandle [::pwtk::input_handle] # shell-script for running above input set script_ { \$PREFIX $prog \$POSTFIX $ihandle $head.in > $head.out } append scriptBody($queueSystem) "[subst -nocommands $script_]\n" }