Chimie Théorique » QMX

#!/usr/bin/env python

# definition of EMBED 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

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

#--- EMBED DEFINITIONS ---------------------------------------------------------

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

class EmbedDefinition(Definition):

    def __init__(self):

        self.name='Embed'

        self.system='Embed'

        self.keywords = {}

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

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

        self.keywords['class.options']='system, cluster, cell_cluster="Auto"'

        self.keywords['set_calculator']='qmx'

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

embedDefinitions = [EmbedDefinition()]