./src/queue.tcl

::pwtk::queue::runPW

::pwtk::queue::runPW

SYNOPSIS

proc ::pwtk::queue::runPW {queueSystem head} {

PURPOSE

Run the pw.x program via queueSystem. It will create the outdir as specified in the &SYSTEM namlist if the directory does not exists.

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 {.in .inp}]
    set ihandle [::pwtk::input_handle]
    
    # create the input file

    ::pwtk::pwi_fprint $head.in

    # create the outdir

    ::pwtk::outdir_create

    # shell-script for running above input
    set script_ {
\$PREFIX \$PW \$POSTFIX $ihandle $head.in > $head.out
    }

    append scriptBody($queueSystem) "[subst -nocommands $script_]\n"
}

TABLE OF CONTENTS

::pwtk::queue::runPW