Package schrodinger :: Package application :: Package matsci :: Module mecp_mod :: Class JaguarJob

Class JaguarJob

object --+
         |
        JaguarJob

Manages a Jaguar job.

Instance Methods

[hide private]

__init__(self, idx=None, base_name=None, charge=None, multiplicity=None, state=None, kwargs=None, mae_input_file=None, jag_input_file=None, jag_output_file=None, jag_restart_input_file=None, in_template=None, job=None)
Create an instance.

float

getFinalTotalEnergy(self)
Return the final total energy accounting for any excitation energies.

numpy.array

getFinalForcesHartreePerAngstrom(self)
Return the final forces in units of hartree/angstrom.

getFinalStructure(self)
Return the final structure.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

KEYS = ['idx', 'base_name', 'charge', 'multiplicity', 'state',...

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, idx=None, base_name=None, charge=None, multiplicity=None, state=None, kwargs=None, mae_input_file=None, jag_input_file=None, jag_output_file=None, jag_restart_input_file=None, in_template=None, job=None)
(Constructor)

Create an instance.

Parameters:

idx (int) - the index
base_name (str) - the base name
charge (int) - net molecular charge
multiplicity (int) - molecular multiplicity
state (int) - the electronic state, 0 is the ground state and <N> is the N-th excited state
kwargs (dict) - dictionary of Jaguar &gen section key-value pairs
mae_input_file (str) - Maestro input file
jag_input_file (str) - Jaguar input file
jag_output_file (str) - Jaguar output file
jag_restart_input_file (str) - Jaguar restart input file
in_template (str) - a Jaguar input file to use as template
job (queue.JobControlJob) - job object

Overrides: object.__init__

getFinalTotalEnergy(self)

Return the final total energy accounting for any excitation energies.

Returns: float: the total energy in hartree

getFinalForcesHartreePerAngstrom(self)

Return the final forces in units of hartree/angstrom.

Returns: numpy.array: the forces in hartree/angstrom in natoms X 3

getFinalStructure(self)

Return the final structure.

Parameters:

astructure (schrodinger.structure.Structure) - the final structure

Class Variable Details

[hide private]

KEYS

Value:

['idx',
 'base_name',
 'charge',
 'multiplicity',
 'state',
 'kwargs',
 'mae_input_file',
 'jag_input_file',
...

Class JaguarJob

__init__(self, idx=None, base_name=None, charge=None, multiplicity=None, state=None, kwargs=None, mae_input_file=None, jag_input_file=None, jag_output_file=None, jag_restart_input_file=None, in_template=None, job=None) (Constructor)

getFinalTotalEnergy(self)

getFinalForcesHartreePerAngstrom(self)

getFinalStructure(self)

KEYS

init(self, idx=None, base_name=None, charge=None, multiplicity=None, state=None, kwargs=None, mae_input_file=None, jag_input_file=None, jag_output_file=None, jag_restart_input_file=None, in_template=None, job=None)
(Constructor)