qmworks.packages.SCM.DFTB Class Reference

Inheritance diagram for qmworks.packages.SCM.DFTB:

Collaboration diagram for qmworks.packages.SCM.DFTB:

Public Member Functions
def	__init__ (self)
def	prerun (self)
def	postrun (self)

Static Public Member Functions
def	run_job (settings, mol, job_name='DFTBjob')
def	handle_special_keywords (settings, key, value, mol)

Public Attributes
	generic_dict_file

Detailed Description

Add some documentation to this class

Member Function Documentation

handle_special_keywords()

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

static

Translate generic keywords to their corresponding Orca keywords.

run_job()

def qmworks.packages.SCM.DFTB.run_job (   settings,   mol,   job_name = 'DFTBjob'  )

static

Execute an DFTB job with the *ADF* quantum package.

: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.DFTB_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