Chimie Théorique » QMX

#!/usr/bin/env python

# definition of JOBS for qmx-setup

#

# Torsten Kerber, ENS LYON: 2011, 07, 11

#

# This work is supported by Award No. UK-C0017, made by King Abdullah

# University of Science and Technology (KAUST)

from qmxDEF import Definition

#-------------------------------------------------------------------------------

#--- JOB DEFINITIONS -----------------------------------------------------------

#-------------------------------------------------------------------------------

class QNJobDefintion(Definition):

    def __init__(self):

        self.name='QuasiNewton'

        self.keywords = {}

        self.keywords['import']='ase.optimize'

        self.keywords['class']= 'QuasiNewton'

        self.keywords['class.options']= 'trajectory="embed.traj"'

        self.keywords['method']='run'

        self.keywords['method.options']='fmax=0.01, steps=100'

#-------------------------------------------------------------------------------

jobDefinitions = [QNJobDefintion()]