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)
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)
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)
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)
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)
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)
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)
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)
