TABLE OF CONTENTS


::pwtk::rerunNEB

SYNOPSIS

proc ::pwtk::rerunNEB {args} {

USAGE

   rerunNEB ?OPTIONS?  INPUT  ?OUTPUT?  ?&?    

OPTIONS

PURPOSE

Construct the ph.x input file from the input data and run the ph.x program in restart mode. The output-file will be treated in append mode, whereas the rest is the same as for the ::pwtk::runNEB routine.

SOURCE

    # handle treatrun
    treat_run_ {*}$args

    input_pushpop {
        PATH {
            restart_mode = 'restart'
        }

        # take care of plugins restart
        plugins_restart_ neb.x
        
        #ENVIRON {
        #    environ_restart = .true.
        #}
        
        # remove the outdir_clean option from $args as it prevents true restart
        remove_the_outdir_clean_option_
        
        set result [eval {runNEB -append} $args]
    }
    return $result
}