Source code for psi4_step.accelerated_optimization_step
# -*- coding: utf-8 -*-
"""Main module."""
import psi4_step
[docs]
class AcceleratedOptimizationStep(object):
my_description = {
"description": "Optimization of the structure using Psi4 accelerated by MOPAC",
"group": "Calculation",
"name": "Accelerated Optimization",
}
def __init__(self, flowchart=None, gui=None):
"""Initialize this helper class, which is used by
the application via stevedore to get information about
and create node objects for the flowchart
"""
pass
[docs]
def description(self):
"""Return a description of what this extension does"""
return AcceleratedOptimizationStep.my_description
[docs]
def create_node(self, flowchart=None, **kwargs):
"""Return the new node object"""
return psi4_step.AcceleratedOptimization(flowchart=flowchart, **kwargs)
[docs]
def create_tk_node(self, canvas=None, **kwargs):
"""Return the graphical Tk node object"""
return psi4_step.TkAcceleratedOptimization(canvas=canvas, **kwargs)