qmworks.packages.orca.ORCA Class Reference

Inheritance diagram for qmworks.packages.orca.ORCA:

Collaboration diagram for qmworks.packages.orca.ORCA:

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

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

Public Attributes
	generic_dict_file

Detailed Description

This class prepare the input to run a Orca job using both Plams and
templates. It also does the manangement of the input/output files resulting
from running Orca and returns a Results object that containing the methods
and data required to retrieve the output.

Member Function Documentation

handle_special_keywords()

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

static

Translate generic keywords to their corresponding Orca keywords.

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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/orca.py