cclib

Type hints for quacc.schemas.cclib.

AdditionalAttributes

Bases: TypedDict

Additional type hints we custom-made based on cclib attributes.

Uses cclib units.

final_scf_energy instance-attribute

final_scf_energy: float

homo_energies instance-attribute

homo_energies: list[float] | None

homo_lumo_gaps instance-attribute

homo_lumo_gaps: list[float] | None

lumo_energies instance-attribute

lumo_energies: list[float] | None

min_homo_lumo_gap instance-attribute

min_homo_lumo_gap: float | None

AllAttributes

Bases: Attributes, AdditionalAttributes

Type hint of all cclib attributes.

Attributes

Bases: TypedDict

Type hints associated with cclib attribubtes.

Refer to https://cclib.github.io/data.html

aonames instance-attribute

aonames: list[str]

aooverlaps instance-attribute

aooverlaps: NDArray

atombasis instance-attribute

atombasis: list[list[int]]

atomcharges instance-attribute

atomcharges: dict[str, NDArray]

atomcoords instance-attribute

atomcoords: NDArray

atommasses instance-attribute

atommasses: NDArray

atomnos instance-attribute

atomnos: NDArray

atomspins instance-attribute

atomspins: dict[str, NDArray]

ccenergies instance-attribute

ccenergies: NDArray

charge instance-attribute

charge: int

coreelectrons instance-attribute

coreelectrons: NDArray

dispersionenergies instance-attribute

dispersionenergies: NDArray

enthalpy instance-attribute

enthalpy: float

entropy instance-attribute

entropy: float

etdips instance-attribute

etdips: NDArray

etenergies instance-attribute

etenergies: NDArray

etmagdips instance-attribute

etmagdips: NDArray

etoscs instance-attribute

etoscs: NDArray

etrotats instance-attribute

etrotats: NDArray

etsecs instance-attribute

etsecs: list[list]

etsyms instance-attribute

etsyms: list[str]

etveldips instance-attribute

etveldips: NDArray

fonames instance-attribute

fonames: list[str]

fooverlaps instance-attribute

fooverlaps: NDArray

fragnames instance-attribute

fragnames: list[str]

frags instance-attribute

frags: list[list[int]]

freenergy instance-attribute

freenergy: float

gbasis instance-attribute

gbasis: Any

geotargets instance-attribute

geotargets: NDArray

geovalues instance-attribute

geovalues: NDArray

grads instance-attribute

grads: NDArray

hessian instance-attribute

hessian: NDArray

homos instance-attribute

homos: NDArray

metadata instance-attribute

metadata: dict[str, Any]

mocoeffs instance-attribute

mocoeffs: list[NDArray]

moenergies instance-attribute

moenergies: list[NDArray]

moments instance-attribute

moments: list[NDArray]

mosyms instance-attribute

mosyms: list[list]

mpenergies instance-attribute

mpenergies: NDArray

mult instance-attribute

mult: int

natom instance-attribute

natom: int

nbasis instance-attribute

nbasis: int

nmo instance-attribute

nmo: int

nmrcouplingtensors instance-attribute

nmrcouplingtensors: dict[int, dict[NDArray]]

nmrtensors instance-attribute

nmrtensors: dict[int, dict[NDArray]]

nocoeffs instance-attribute

nocoeffs: NDArray

nooccnos instance-attribute

nooccnos: NDArray

nsocoeffs instance-attribute

nsocoeffs: list[NDArray]

nsooccnos instance-attribute

nsooccnos: list[NDArray]

optdone instance-attribute

optdone: bool

optstatus instance-attribute

optstatus: NDArray

polarizabilities instance-attribute

polarizabilities: list[NDArray]

pressure instance-attribute

pressure: float

rotconsts instance-attribute

rotconsts: NDArray

scancoords instance-attribute

scancoords: NDArray

scanenergies instance-attribute

scanenergies: list[float]

scannames instance-attribute

scannames: list[str]

scanparm instance-attribute

scanparm: list[tuple]

scfenergies instance-attribute

scfenergies: NDArray

scftargets instance-attribute

scftargets: NDArray

scfvalues instance-attribute

scfvalues: list[NDArray]

temperature instance-attribute

temperature: float

time instance-attribute

time: NDArray

transprop instance-attribute

transprop: Any

vibanharms instance-attribute

vibanharms: NDArray

vibdisps instance-attribute

vibdisps: NDArray

vibfconsts instance-attribute

vibfconsts: NDArray

vibfreqs instance-attribute

vibfreqs: NDArray

vibirs instance-attribute

vibirs: NDArray

vibramans instance-attribute

vibramans: NDArray

vibrmasses instance-attribute

vibrmasses: NDArray

vibsyms instance-attribute

vibsyms: list[str]

zpve instance-attribute

zpve: float

PopAnalysisAttributes

Bases: TypedDict

Type hints associated with cclib population analysis attribubtes.

aoresults instance-attribute

aoresults: Any

bdonations instance-attribute

bdonations: Any

density instance-attribute

density: Any

donations instance-attribute

donations: Any

fragcharges instance-attribute

fragcharges: Any

fragresults instance-attribute

fragresults: Any

matches instance-attribute

matches: Any

refcharges instance-attribute

refcharges: Any

repulsions instance-attribute

repulsions: Any

cclibASEOptSchema

Bases: cclibSchema, OptSchema

Type hint used when merging cclibSchema with OptSchema.

cclibBaseSchema

Bases: TypedDict

Type hint associated with quacc.schemas.cclib._make_cclib_schema

attributes instance-attribute

attributes: AllAttributes

logfile instance-attribute

logfile: str

pop_analysis instance-attribute

pop_analysis: PopAnalysisAttributes | None

trajectory instance-attribute

trajectory: list[Atoms]

cclibSchema

Bases: cclibBaseSchema, RunSchema

Type hint associated with quacc.schemas.cclib.cclib_summarize_run.

steps instance-attribute

steps: dict[int, cclibBaseSchema]