./src/run.tcl

::pwtk::runMOLECULARPDOS

SYNOPSIS

proc ::pwtk::runMOLECULARPDOS {args} {

USAGE

runMOLECULARPDOS [options] input ?output?

Options are:

     -append  
     -serial 
     -prefix
     -postfix
     -exec
     -ihandle <value>

PURPOSE

Construct the molecularpdos.x input file from the input data and run the molecularpdos.x program.

OPTIONS

-append == treat the output file in append mode (default = overwrite)
-serial == run the calculation in serial mode (default = parallel)
-prefix == explicitly specify the prefix for parallel execution
-postfix == explicitly specify the postfix for parallel execution
-exec == 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

SOURCE

    eval {makeInputRun_ ::pwtk::mpdi molecularpdos} $args
}