TABLE OF CONTENTS
::pwtk::runPW
SYNOPSIS
proc ::pwtk::runPW {args} {
USAGE
runPW ?OPTIONS? INPUT ?OUTPUT? ?&?
Options are:
-bg
-append
-serial
-prefix PREFIX
-postfix POSTFIX
-exec EXECUTABLE
-ihandle VALUE
-outdir_clean
DESCRIPTION
Run the pw.x calculation. Prior to running calculation, this routine will:
- construct the pw.x input file from the specified input data
- create the outdir directory if it does not yet exist
See ::pwtk::findExecutable for how the pw.x executable is located.
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 pw.x executable
- -ihandle VALUE --- explicitly set the input handle (for the description of input handle, see ::pwtk::input_handle)
- -outdir_clean --- clean the outdir prior to running calculations
ARGUMENTS
- INPUT --- filename (or headname) to which the pw.x input file will be stored. The .in (.out) suffix will be added to headname for input (output) filename.
- OUTPUT --- (optional) filename to which the pw.x output will be stored
- & --- (optional) run calculation in background (synonymous with the -bg option)
SOURCE
variable state treat_run_ {*}$args # clean outdir if requested run_outdir_clean_ # create the outdir & wfcdir outdir_create wfcdir_create # run the calculation return [eval {makeInputAndRun_ ::pwtk::pwi pw.x} $args] }