Python WORKFLOW示例

示例#1

文件： SiestaIO.py 项目： engelund/CalcTroll

def plotBandStructure(filename, zero=None):
    print 'plotBandStructure'
    from CalcTroll.Core.Submission.Workflow import WORKFLOW
    gnubands = WORKFLOW.host().utilities().get('gnubands')
    dirname = os.path.dirname(filename)
    if gnubands is None:
       raise Exception

    siesta_bands = filename
    gnuplot_bands = join(dirname, 'gnuplot.bands')
    xv_file = join(dirname, 'siesta.XV')
    assert os.path.exists(siesta_bands)
    cmd = '%s %s >%s'%(gnubands, siesta_bands, gnuplot_bands)
    os.system(cmd)
    i = 0
    while (not os.path.exists(gnuplot_bands)):
        time.sleep(1)
        i += 1
        print 'sleep'

    plot = bandStructurePlot(siesta_bands, gnuplot_bands, zero=zero)

    os.remove(gnuplot_bands)

    return plot

示例#2

文件： InterfaceFunctions.py 项目： engelund/CalcTroll

def calculate(run):
    from CalcTroll.Core.Submission.Workflow import WORKFLOW
    WORKFLOW.append(run)

示例#3

文件： mysubmit.py 项目： engelund/CalcTroll

from CalcTroll.Core.Submission.Workflow import WORKFLOW
from CalcTrollInterface import submit
from CalcTroll.API import DEFAULT

host = WORKFLOW.host()
parser = host.submitParser()
kwargs = vars(parser.parse_args())
host.submit(**kwargs)

示例#4

文件： Task.py 项目： engelund/CalcTroll

 def setHost(self, host):
     if host is DEFAULT:
         from CalcTroll.Core.Submission.Workflow import WORKFLOW
         host = WORKFLOW.host()
     self.__host = host