TABLE OF CONTENTS

::pwtk::dryrunPW

SYNOPSIS

proc ::pwtk::dryrunPW {} {

USAGE

   dryrunPW

DESCRIPTION

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

RETURN VALUE

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

SOURCE

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

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