def prepare_calc_dir(self):
        '''
        Prepare the calculation directory for VASP execution.
        This needs to be re-implemented for each local setup.
        The following code reflects just my particular setup.
        '''
        with open("vasprun.conf","w") as f:
            f.write('NODES="nodes=%s:ppn=%d"\n' % (self.nodes, self.ppn))
            f.write('BLOCK=%d\n' % (self.block,))
            if self.ncl :
                f.write('NCL=%d\n' % (1,))
def prepare_calc_dir ( self ) : with open ( "vasprun.conf" , "w" ) as f : f . write ( 'NODES="nodes=%s:ppn=%d"\n' % ( self . nodes , self . ppn ) ) f . write ( 'BLOCK=%d\n' % ( self . block , ) ) if self . ncl : f . write ( 'NCL=%d\n' % ( 1 , ) )
Prepare the calculation directory for VASP execution.
        This needs to be re-implemented for each local setup.
        The following code reflects just my particular setup.