qmworks.packages.packages.Package Class Reference

Public Member Functions
def	__init__ (self, pkg_name)
def	__call__ (self, settings, mol, job_name='', kwargs)
def	generic2specific (self, settings, mol=None)
def	get_generic_dict (self)
def	__str__ (self)

Static Public Member Functions
def	handle_special_keywords (settings, key, value, mol)
def	run_job (settings, mol, job_name=None, work_dir=None, kwargs)

Public Attributes
	pkg_name

Static Public Attributes
	display
	store
	True
	confirm

Detailed Description

|Package| is the base class to handle the invocation to different
quantum package.
The only relevant attribute of this class is ``self.pkg_name`` which is a
string representing the quantum package name that is going to be used to
carry out the compuation.

Only two arguments are required

Member Function Documentation

__call__()

def qmworks.packages.packages.Package.__call__	(		self,
			settings,
			mol,
			job_name = '',
			kwargs
	)

This function performs a job with the package specified by
self.pkg_name

:parameter settings: user settings
:type settings: |Settings|
:parameter mol: Molecule to run the calculation.
:type mol: plams Molecule

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generic2specific()

def qmworks.packages.packages.Package.generic2specific	(		self,
			settings,
			mol = None
	)

Traverse all the key, value pairs of the ``settings``, translating
the generic keys into package specific keys as defined in the specific
dictionary. If one key is not in the specific dictionary an error
is raised. These new specific settings take preference over existing
specific settings.

:parameter settings: Settings provided by the user.
:type      settings: Settings
:parameter mol: Molecule to run the calculation.
:type mol: plams Molecule

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get_generic_dict()

def qmworks.packages.packages.Package.get_generic_dict

(

self

)

Loads the JSON file containing the translation from generic to
the specific keywords of ``self.pkg_name``.

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handle_special_keywords()

def qmworks.packages.packages.Package.handle_special_keywords (   settings,   key,   value,   mol  )

static

This method should be implemented by the child class.

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run_job()

def qmworks.packages.packages.Package.run_job (   settings,   mol,   job_name = None,   work_dir = None,   kwargs  )

static

This method should be implemented by the child class.

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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