Python BulkTask.__init__ Examples

Example #1

File: dcdft.py Project: PHOTOX/fuase

    def __init__(self, **kwargs):
        BulkTask.__init__(self,
                          collection=DeltaCodesDFTCollection(),
                          **kwargs)

        self.summary_keys = ['energy', 'fitted energy', 'volume',
                             'volume error [%]', 'B', 'B error [%]']

Example #2

File: hsk.py Project: eojons/gpaw-scme

    def __init__(self, **kwargs):
        BulkTask.__init__(self,
                          collection=HarlSchimkaKresseBulkCollection('PBE'),
                          **kwargs)

        self.summary_keys = ['energy', 'fitted energy', 'volume',
                             'volume error [%]', 'B', 'B error [%]']

Example #3

File: dcdft.py Project: Xu-Kai/lotsofcoresbook2code

    def __init__(self, **kwargs):
        BulkTask.__init__(self, collection=DeltaCodesDFTCollection(), **kwargs)

        self.summary_keys = [
            'energy', 'fitted energy', 'volume', 'volume error [%]', 'B',
            'B error [%]'
        ]

Example #4

File: htb.py Project: martin-stoehr/ase-devel

    def __init__(self, xc='PBE', **kwargs):
        BulkTask.__init__(self,
                          collection=HaasTranBlahaBulkCollection(xc),
                          **kwargs)

        self.summary_keys = [
            'energy', 'fitted energy', 'crystal structure', 'strukturbericht',
            'lattice constant', 'lattice constant error [%]', 'volume',
            'volume error [%]', 'B', 'B error [%]'
        ]

Example #5

File: htb.py Project: PHOTOX/fuase

    def __init__(self, xc='PBE', **kwargs):
        BulkTask.__init__(self,
                          collection=HaasTranBlahaBulkCollection(xc),
                          **kwargs)

        self.summary_keys = ['energy', 'fitted energy',
                             'crystal structure',
                             'strukturbericht',
                             'lattice constant', 'lattice constant error [%]',
                             'volume', 'volume error [%]',
                             'B', 'B error [%]']

Example #6

File: hsk.py Project: eojons/gpaw-scme

 def __init__(self, **kwargs):
     BulkTask.__init__(self,
                       collection=HarlSchimkaKresseBulkCollection('EXX'),
                       **kwargs)