Chimie Théorique » QMX

#!/usr/bin/env python

# definition of STRUCTURES 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

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

#--- STR DEFINITIONS -----------------------------------------------------------

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

class VASPStrDefinition(Definition):

    def __init__(self):

        self.name='VASP'

        self.keywords = {}

        self.keywords['import']='ase.io.vasp'

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

        self.keywords['class.options']='POSCAR'

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

class TURBOMOLEStrDefintion(Definition):

    def __init__(self):

        self.name='TURBOMOLE'

        self.keywords = {}

        self.keywords['import']='ase.io.turbomole'

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

        self.keywords['class.options']='coord'

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

strDefinitions = [VASPStrDefinition(), TURBOMOLEStrDefintion()]