#!/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()]