Chimie Théorique » QMX

#!/usr/bin/env python

# GRAPHICAL interface for setup of QMX calculations

#

# 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)

import StringIO

def writeData(stream, definitions):

    stream.write("#!/usr/bin/env python\n")

    keys=['import']

    arrImports=[]

    for definition in definitions:

        strClass=definition.getValue('class')

        strImport=definition.getValue('import')

        if (strClass is not '' and strImport is not ''):

            s='from '+strImport+' import '+strClass+'\n'

            if not s in arrImports:

                stream.write(s)

                arrImports.append(s)

    stream.write("\n")

    for name in ['high-level', 'low-level', 'qmx']:

        for definition in definitions:

            if definition.system.lower() != name:

                continue

            strSystem=definition.system.lower().replace("-", "_")

            strClass=definition.getValue('class')

            strOptions=definition.getValue('class.options')

            if (strClass is not ''):

                stream.write(strSystem+'='+strClass+'('+strOptions+')\n')

    stream.write("\n")

    for name in ['system', 'cluster', 'embed']:

        for definition in definitions:

            if definition.system.lower() != name:

                continue

            strSystem=definition.system.lower()

            strClass=definition.getValue('class')

            strOptions=definition.getValue('class.options')

            if (strClass is not ''):

                stream.write(strSystem+'='+strClass+"('"+strOptions+"')\n")

            if name is 'embed':

                strMethod=definition.getValue('method')

                strOptions=definition.getValue('method.options')

                stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n')

                strOptions=definition.getValue('calculator')

                stream.write(strSystem+'.set_calculator('+strOptions+')\n')

    stream.write("\n")

    for definition in definitions:

        if (definition.system.lower() == 'job'):

            strSystem=definition.system.lower()

            strClass=definition.getValue('class')

            strOptions=definition.getValue('class.options')

            if (strOptions is not ''):

                strOptions = ', ' + strOptions

            if (strClass is not ''):

                stream.write(strSystem+'='+strClass+'(embed'+strOptions+')\n')

            strSystem=definition.system.lower()

            strMethod=definition.getValue('method')

            strOptions=definition.getValue('method.options')

            stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n')