TABLE OF CONTENTS

::pwtk::dryrunNEB

SYNOPSIS

proc ::pwtk::dryrunNEB {} {

USAGE

   dryrunNEB

DESCRIPTION

Make a fast neb.x dry-run (as to query the info).

RETURN VALUE

Name of the output file of the neb.x dry-run.

SOURCE

    set prog    [findExecutable neb.x]
    set head    [fileutil::tempfile neb.dry-run.]; # make a unique filenames because several jobs may be running
    
    input_pushpop {
        PATH      { nstep_path = 0 }
        CONTROL   { calculation = 'scf', prefix = 'pwscf' }
        ELECTRONS { electron_maxstep = 0 }
        ::pwtk::nebi::fprint $head.in

        download_needed_PPs_ ::pwtk::nebi
        
        # create the outdir & wfcdir
    
        outdir_create
        wfcdir_create    

        # do a simple serial run
        
        catch {
            close [open pwscf.EXIT w]
            eval exec [serial_prefix] $prog -in $head.in > $head.out
        }
        file delete pwscf.EXIT; # just in case

        # check for error in the dryrun output file
        if { [dryrunFailed $head.out neb.x] } {
            dryrunError_ $head.out neb.x
        }
    }
    return $head.out
}