chemparseplot

`chemparseplot.parse.types`#

Shared typed result objects for parser outputs.

These records preserve mapping-style access for compatibility with existing callers while giving parser APIs explicit, named return types.

Module Contents#

Classes#

`ParserAttrs`	Named mapping for metadata-style parser records.
`ArrayGroup`	Named mapping of arrays loaded from parser backends.
`DataclassMapping`	Mixin exposing dataclass fields through the mapping protocol.
`OrcaNebResult`	Structured ORCA NEB result with mapping-style compatibility.
`TrajectoryNebPath`	Structured ChemGP trajectory path arrays.
`TrajectoryNebResult`	Structured ChemGP trajectory NEB result.
`PlumedFesResult`	Structured PLUMED free-energy-surface result.
`PlumedMinimaResult`	Structured PLUMED minima result.

API#

class chemparseplot.parse.types.ParserAttrs[source]#

Bases: collections.abc.Mapping[str, typing.Any]

Named mapping for metadata-style parser records.

data: dict[str, Any]#: ‘field(…)’

__getitem__(key: str) → Any[source]#

__iter__() → collections.abc.Iterator[str][source]#

__len__() → int[source]#

class chemparseplot.parse.types.ArrayGroup[source]#

Bases: collections.abc.Mapping[str, numpy.ndarray]

Named mapping of arrays loaded from parser backends.

data: dict[str, numpy.ndarray]#: ‘field(…)’

__getitem__(key: str) → numpy.ndarray[source]#

__iter__() → collections.abc.Iterator[str][source]#

__len__() → int[source]#

class chemparseplot.parse.types.DataclassMapping[source]#

Bases: collections.abc.Mapping[str, typing.Any]

Mixin exposing dataclass fields through the mapping protocol.

__getitem__(key: str) → Any[source]#

__iter__() → collections.abc.Iterator[str][source]#

__len__() → int[source]#

class chemparseplot.parse.types.OrcaNebResult[source]#

Bases: chemparseplot.parse.types.DataclassMapping

Structured ORCA NEB result with mapping-style compatibility.

energies: numpy.ndarray#: None

rmsd_r: numpy.ndarray | None#: None

rmsd_p: numpy.ndarray | None#: None

grad_r: numpy.ndarray | None#: None

grad_p: numpy.ndarray | None#: None

forces: list[numpy.ndarray | None] | None#: None

converged: bool#: False

n_images: int | None#: None

barrier_forward: float | None#: None

barrier_reverse: float | None#: None

source: str#: ‘unknown’

orca_version: str#: ‘unknown’

__post_init__() → None[source]#

classmethod from_mapping(data: collections.abc.Mapping[str, Any]) → chemparseplot.parse.types.OrcaNebResult[source]#: Coerce a mapping-like ORCA payload into a typed result.

class chemparseplot.parse.types.TrajectoryNebPath[source]#

Bases: chemparseplot.parse.types.DataclassMapping

Structured ChemGP trajectory path arrays.

images: numpy.ndarray#: None

energies: numpy.ndarray#: None

gradients: numpy.ndarray#: None

f_para: numpy.ndarray#: None

rxn_coord: numpy.ndarray#: None

class chemparseplot.parse.types.TrajectoryNebResult[source]#

Bases: chemparseplot.parse.types.DataclassMapping

Structured ChemGP trajectory NEB result.

path: chemparseplot.parse.types.TrajectoryNebPath#: None

convergence: chemparseplot.parse.types.ArrayGroup#: None

metadata: chemparseplot.parse.types.ParserAttrs#: None

class chemparseplot.parse.types.PlumedFesResult[source]#

Bases: chemparseplot.parse.types.DataclassMapping

Structured PLUMED free-energy-surface result.

fes: numpy.ndarray#: None

hills: numpy.ndarray#: None

rows: int#: None

dimension: int#: None

per: list[bool] | tuple[bool, ...]#: None

x: numpy.ndarray#: None

y: numpy.ndarray | None#: None

pcv1: list[float] | tuple[float, ...] | None#: None

pcv2: list[float] | tuple[float, ...] | None#: None

class chemparseplot.parse.types.PlumedMinimaResult[source]#

Bases: chemparseplot.parse.types.DataclassMapping

Structured PLUMED minima result.

minima: Any#: None

fes_result: chemparseplot.parse.types.PlumedFesResult#: None