iprPy.calculation package

Module contents

loaded

Dictionary of the derived classes

Type

dict

databases_dict

Dictionary of the database styles that successfully loaded. The dictionary keys are the database style names, and the values are the loaded modules.

Type

dict

class Calculation

Bases: object

Class for handling different calculation styles in the same fashion. The class defines the common methods and attributes, which are then uniquely implemented for each style. The available styles are loaded from the iprPy.calculations submodule.

property allkeys

All keys used by the calculation.

Type

list

calc(*args, **kwargs)

Calls the calculation’s primary function(s)

property filedict

the names and contents of all required files.

Type

dict

property files

the names of each file required by the calculation.

Type

list

property inputdoc

the documentation for the calculation-specific input keys

Type

str

property inputkeys

the calculation-specific input keys

Type

list

property inputsubsets

the subsets whose input key sets are used for the calculation

Type

list

property maindoc

the overview documentation for the calculation

Type

str

property multikeys

Calculation key sets that can have multiple values during prepare.

Type

list

property parent_module
property record_style

The record style associated with the calculation.

Type

str

property script

shortcut to the imported calc_*.py module

Type

module

property singularkeys

Calculation keys that can have single values during prepare.

Type

list

property style

The calculation style

Type

str

property template

The template to use for generating calc.in files.

Type

str

property templatedoc

The markdown doc describing the calculation’s input parameters

Type

str

property theorydoc

the methods and theory documentation for the calculation

Type

str

load_calculation(style)

Loads a Calculation subclass associated with a given calculation style

Parameters

style (str) – The calculation style

Returns

A Calculation object for the style

Return type

subclass of iprPy.calculation.Calculation