TABLE OF CONTENTS
::pwtk::runMOLECULARPDOS
SYNOPSIS
proc ::pwtk::runMOLECULARPDOS {args} {
USAGE
runMOLECULARPDOS ?OPTIONS? INPUT ?OUTPUT? ?&?
Options are:
-bg
-append
-serial
-prefix PREFIX
-postfix POSTFIX
-exec EXECUTABLE
-ihandle VALUE
PURPOSE
Construct the molecularpdos.x input file from the input data and run the molecularpdos.x program.
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 molecularpdos.x executable
- -ihandle VALUE --- explicitly set the input handle (for the description of input handle, see ::pwtk::input_handle)
ARGUMENTS
- INPUT --- filename (or headname) to which the molecularpdos.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 molecularpdos.x output will be stored
- & --- (optional) run calculation in background (synonymous with the -bg option)
SOURCE
# handle treatrun treat_run_ {*}$args return [eval {makeInputAndRun_ ::pwtk::mpdi molecularpdos.x} $args] }