Module results

Classes for parsing Jaguar output files and accessing output properties programmatically.

Classes

IncompleteOutput
Indicators that the output is incomplete.

_Attribute
A small utility class to automate and regularize handling of attributes.

JaguarAtomicResults
A class for holding atomic level properties.

BondCharge
A class to store bond-midpoint charges calculated in ESP fitting.

FukuiIndices
A class to store Atomic Fukui indices.

Orbital
A class for storing orbital information.

ScfIteration
A simple storage class for storing info on an SCF iteration.

Dipole
A class for storing dipole information.

ZVariables
A class to store Z-variables and their values, generated in scan jobs.

ThermoProp
A class to store the components of calculated thermodynamic properties.

ThermoCollection
A class to store a full set of calculated thermodynamic properties at a given temperature.

NormalMode
A class for storing normal mode results.

JaguarOptions
A class for keeping track of specific calculation options.

JaguarResults
A class for holding results for a specific geometry.

Functions

get_attribute_alias(current_attr, old_attr)
Return a function to act as an attribute alias.

add_attribute_aliases(class_)
Add attribute aliases to a class based on what's recorded in its _attributes list.

Variables

__package__ = 'schrodinger.application.jaguar'