Пример #1
0
    def __init__(self, name, coord, ridft_in, ricc2_ins, work_dir, **extra_args):
        """
        Construct a new `BasisSweepPasses` sequential collection.

        :param str name: A string uniquely identifying this
        computation, to be used as a title in the TURBOMOLE input
        file.

        :param str coord: Path to the input ``coord`` file.

        :param str ridft_in: Path to the ``define.in`` file for the
        RIDFT step.

        :param ricc2_ins: Iterable, yielding the paths to the
        ``define.in`` file for each of the dependent RICC2 steps.

        :param str work_dir: Path to a directory where input files and
        results will be stored.

        """
        # need to remove this, we override it both in pass1 and pass2
        if extra_args.has_key('output_dir'):
            del extra_args['output_dir']
        # remember for later
        self.orb_basis = ridft_in._keywords['ORB_BASIS']
        self.rijk_basis = ridft_in._keywords['RIJK_BASIS']
        self.work_dir = os.path.join(work_dir, 'bas-%s/jkbas-%s'
                                     % (self.orb_basis, self.rijk_basis))
        self.name = name
        self.coord = coord
        self.ridft_in = ridft_in
        self.ricc2_ins = ricc2_ins
        self.extra = extra_args
        # init superclass
        StagedTaskCollection.__init__(self, name)
Пример #2
0
    def __init__(self, name, coord, ridft_in, ricc2_ins, work_dir, **extra_args):
        """
        Construct a new `BasisSweepPasses` sequential collection.

        :param str name: A string uniquely identifying this
        computation, to be used as a title in the TURBOMOLE input
        file.

        :param str coord: Path to the input ``coord`` file.

        :param str ridft_in: Path to the ``define.in`` file for the
        RIDFT step.

        :param ricc2_ins: Iterable, yielding the paths to the
        ``define.in`` file for each of the dependent RICC2 steps.

        :param str work_dir: Path to a directory where input files and
        results will be stored.

        """
        # need to remove this, we override it both in pass1 and pass2
        if extra_args.has_key('output_dir'):
            del extra_args['output_dir']
        # remember for later
        self.orb_basis = ridft_in._keywords['ORB_BASIS']
        self.rijk_basis = ridft_in._keywords['RIJK_BASIS']
        self.work_dir = os.path.join(work_dir, 'bas-%s/jkbas-%s'
                                     % (self.orb_basis, self.rijk_basis))
        self.name = name
        self.coord = coord
        self.ridft_in = ridft_in
        self.ricc2_ins = ricc2_ins
        self.extra = extra_args
        # init superclass
        StagedTaskCollection.__init__(self, name)
Пример #3
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 def __init__(self, input_table_file, chunk_size, driver_script, stats_script, **extra_args):
     self.name = os.path.basename(input_table_file)
     self.input_table_file = input_table_file
     self.chunk_size = chunk_size
     self.driver_script = driver_script
     self.stats_script = stats_script
     self.output_dir = extra_args['output_dir']
     self.extra = extra_args
     StagedTaskCollection.__init__(self)
Пример #4
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    def __init__(self, data_folder, source_folder, **extra_args):

        self.data_folder = data_folder
        self.source_folder = source_folder
        self.extra = extra_args
        self.s0_outputfolder = os.path.join(extra_args['result'], "S0")
        self.s1_outputfolder = os.path.join(extra_args['result'], "S1")
        self.s2_outputfolder = os.path.join(extra_args['result'], "S2")
        StagedTaskCollection.__init__(self)
Пример #5
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 def __init__(self, name, turbomole_application, output_dir, db_dir,
              db_user, db_pass, **extra_args):
     self.turbomole_application = turbomole_application
     self.output_dir = output_dir
     self.db_dir = db_dir
     self.db_user = db_user
     self.db_pass = db_pass
     self.extra = extra_args
     # init superclass
     StagedTaskCollection.__init__(self, name)
Пример #6
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 def __init__(self, name, turbomole_application, output_dir,
              db_dir, db_user, db_pass,
              **extra_args):
     self.turbomole_application = turbomole_application
     self.output_dir = output_dir
     self.db_dir = db_dir
     self.db_user = db_user
     self.db_pass = db_pass
     self.extra = extra_args
     # init superclass
     StagedTaskCollection.__init__(self, name)
Пример #7
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 def __init__(self, directory, basename, **extra_args):
     self.directory = directory
     self.basename = basename
     StagedTaskCollection.__init__(self, **extra_args)
Пример #8
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 def __init__(self, directory, basename, pattern, **extra_args):
     self.directory = directory
     self.basename = basename
     self.pattern = basename + pattern
     self.extra_args = extra_args
     StagedTaskCollection.__init__(self, **extra_args)
 def __init__(self, directory, basename, **extra_args):
     self.directory = directory
     self.basename = basename
     StagedTaskCollection.__init__(self, **extra_args)
 def __init__(self, directory, basename, pattern, **extra_args):
     self.directory = directory
     self.basename = basename
     self.pattern = basename + pattern
     self.extra_args = extra_args
     StagedTaskCollection.__init__(self, **extra_args)