runXX.tcl

::pwtk::runXX

::pwtk::runXX

SYNOPSIS

proc ::pwtk::runXX {prog args} {

USAGE

   runXX PROG ?OPTIONS?  INPUT  ?OUTPUT?  ?&?

PURPOSE

A general runCmd routine that associates the PROG QE executable with the corresponding specific 'runCmd' command. For example:

      runXX pw.x ?OPTIONS? INPUT ?OUTPUT?  ?&?

is equivalent to:

      runPW ?OPTIONS? INPUT ?OUTPUT?  ?&?

OPTIONS

-bg --- run calculation in background (synonymous with "&" as the last argument)
-append --- treat the output file in append mode (default = overwrite)
-serial --- run the calculation in serial mode (default = parallel)
-prefix PREFIX --- explicitly specify the prefix for parallel execution
-postfix POSTFIX --- explicitly specify the postfix for parallel execution
-exec EXECUTABLE --- explicitly specify the executable
-ihandle VALUE --- explicitly set the input handle (for the description of input handle, see ::pwtk::input_handle)

ARUMENTS * PROG --- name of the QE program (e.g. pw.x, ph.x, pp.x, ...) * INPUT --- either name of the input file or the headname (i.e. rootname

              of the input name without the file extension)

* OUTPUT --- (optional) name of the output file * & --- (optional) run calculation in background (synonymous with the -bg option)

SOURCE

    variable prog2runCmd; # array that maps from prog to runCmd

    # runCmd == $prog2runCmd($prog)
    ifnotexist prog2runCmd($prog) {
        ::pwtk::error "cannot map '$prog' to runCmd because the '$prog' executable has no registered runCmd" 1
    }
    return [$prog2runCmd($prog) {*}$args]
}

TABLE OF CONTENTS

::pwtk::runXX