emmet.core.qchem.calculation

Core definitions of a QChem calculation document.

Functions

calc_type	Determines the calc type
level_of_theory	Returns the level of theory for a calculation, based on the input parameters given to Q-Chem
lot_solvent_string	Returns a string representation of the level of theory and solvent used for this calculation.
solvent	Returns the solvent used for this calculation.
task_type

Classes

Calculation	Full QChem calculation inputs and outputs.
CalculationInput	Document defining QChem calculation inputs.
CalculationOutput	Document defining QChem calculation outputs.
FUNCTIONALS	Built-in mutable sequence.
functional_synonyms	dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).
smd_synonyms	dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).