qmworks.packages.gamess.GAMESS Class Reference

Inheritance diagram for qmworks.packages.gamess.GAMESS:

Collaboration diagram for qmworks.packages.gamess.GAMESS:

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

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

Public Attributes
	generic_dict_file

Detailed Description

This class setup the requirement to run a Gamess-US Job
<http://www.msg.ameslab.gov/gamess/>.
It uses plams together with the templates to generate the stucture input
and also uses Plams to invoke the ``rungms`` script.
This class is not intended to be called directly by the user, instead the
**gamess** function should be called.

Member Function Documentation

handle_special_keywords()

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

static

Create the settings input for complex cp2k keys

:param settings: Job Settings.
:type settings: :class:`~qmworks.Settings`
:param key: Special key declared in ``settings``.
:param value: Value store in ``settings``.
:param mol: molecular Geometry
:type mol: plams Molecule

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run_job()

def qmworks.packages.gamess.GAMESS.run_job (   settings,   mol,   job_name = 'gamess_job',   work_dir = None  )

static

Call the Cp2K binary using plams interface.

:param settings: Job Settings.
:type settings: :class:`~qmworks.Settings`
:param mol: molecular Geometry
:type mol: plams Molecule
:param input_file_name: Optional name for the input.
:type input_file_name: String
:param out_file_name: Optional name for the output.
:type out_file_name: String
:return: Package.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/gamess.py