emmet.core.qchem.calc_types.utils

Utilities to determine level of theory, task type, and calculation type for Q-Chem calculations

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

`FUNCTIONALS`	Built-in mutable sequence.
`TYPE_CHECKING`	bool(x) -> bool
`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).