qmworks.packages.SCM.ADF Class Reference

Inheritance diagram for qmworks.packages.SCM.ADF:

Collaboration diagram for qmworks.packages.SCM.ADF:

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

Static Public Member Functions
def	run_job (settings, mol, job_name='ADFjob', ts_path=None)
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.ADF.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.ADF.run_job (   settings,   mol,   job_name = 'ADFjob',   ts_path = None  )

static

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`

---

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