qmworks.packages.SCM.PyFrag Class Reference

Inheritance diagram for qmworks.packages.SCM.PyFrag:

Collaboration diagram for qmworks.packages.SCM.PyFrag:

Public Member Functions
def	__init__ (self)
def	prerun (self)
def	run_job (self, settings, settings_2=None, settings_3=None, ircArgue=None, irc_1Argue=None, inputArgues1=None, inputArgues2=None, others=None, job_name='', kwargs)
def	postrun (self)

Static Public Member Functions
def	handle_special_keywords (settings, key, value, mol)

Public Attributes
	generic_dict_file

Detailed Description

This class takes care of calling the *ADF* quantum package.
it uses both Plams and the Templates module to create the input
files, while Plams takes care of running the Job.
It returns a ``ADF_Result`` object containing the output data.

Member Function Documentation

handle_special_keywords()

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

static

some keywords provided by the user do not have a straightforward
translation to *ADF* input and require some hooks that handles the
special behaviour of the following keywords:

* ``freeze``
* ``selected_atoms``

run_job()

def qmworks.packages.SCM.PyFrag.run_job	(		self,
			settings,
			settings_2 = None,
			settings_3 = None,
			ircArgue = None,
			irc_1Argue = None,
			inputArgues1 = None,
			inputArgues2 = None,
			others = None,
			job_name = '',
			kwargs
	)

Execute ADF job.

:param settings: user input settings.
:type settings: |Settings|
:param mol: Molecule to run the simulation
:type mol: Plams Molecule
:parameter input_file_name: The user can provide a name for the
                    job input.
:type input_file_name: String
:parameter out_file_name: The user can provide a name for the
                  job output.
:type out_file_name: String
:returns: :class:`~qmworks.packages.SCM.ADF_Result`

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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/SCM.py