qmworks.packages.packages.Result Class Reference

Public Member Functions
def	__init__ (self, settings, molecule, job_name, plams_dir=None, work_dir=None, properties=None, status='done')
def	as_dict (self)
def	from_dict (cls, settings, molecule, job_name, archive, status)
def	__getattr__ (self, prop)
def	get_property (self, prop)

Public Attributes
	settings
	prop_dict
	archive
	job_name
	status

Detailed Description

Class containing the result associated with a quantum chemistry simulation.

Constructor & Destructor Documentation

__init__()

def qmworks.packages.packages.Result.__init__	(		self,
			settings,
			molecule,
			job_name,
			plams_dir = None,
			work_dir = None,
			properties = None,
			status = 'done'
	)

:param settings: Job Settings.
:type settings: :class:`~qmworks.Settings`
:param molecule: molecular Geometry
:type molecule: plams Molecule
:param job_name: Name of the computations
:type job_name: str
:param plams_dir: path to the ``Plams`` folder.
:type plams_dir: str
:param work_dir: scratch or another directory different from
the `plams_dir`.
type work_dir: str
:param properties: path to the `JSON` file containing the data to
           load the parser on the fly.
:type properties: str

Member Function Documentation

__getattr__()

def qmworks.packages.packages.Result.__getattr__	(		self,
			prop
	)

Returns a section of the results.

Example:

..
    dipole = result.dipole

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as_dict()

def qmworks.packages.packages.Result.as_dict

(

self

)

Method to serialize as a JSON dictionary the results given
by an ``Package`` computation.

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from_dict()

def qmworks.packages.packages.Result.from_dict	(		cls,
			settings,
			molecule,
			job_name,
			archive,
			status
	)

Methods to deserialize an `Result`` object.

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get_property()

def qmworks.packages.packages.Result.get_property	(		self,
			prop
	)

Look for the optional arguments to parse a property, which are stored
in the properties dictionary.

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The documentation for this class was generated from the following file:

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/packages/packages.py