chemparseplot.parse.eon.frame_series#

ConFrame sequence → series / trajectory DTOs for eOn plots.

The plot packet is an ordered sequence of readcon.ConFrame (or duck-typed frames with energy, metadata, to_ase / geometry). ASE and Matter are adapters into this wire format; this module does not invent a second schema.

Added in version 1.9.14.

Module Contents#

Functions#

energies_from_frames

Total energy (eV) per frame; raises if any frame lacks energy.

atoms_list_from_frames

Convert frames to ASE Atoms with energy stored in atoms.info.

series_from_frames

Build a polars table of metadata columns from frames (empty if incomplete).

neb_path_arrays

Extract NEB path series from stamped frames (writePathCon / path_frames).

min_trajectory_from_frames

Build :class:MinTrajectoryData from stamped minimization ConFrames.

dimer_trajectory_from_frames

Build :class:DimerTrajectoryData from stamped climb ConFrames.

Data#

__all__

API#

chemparseplot.parse.eon.frame_series.__all__#

[‘atoms_list_from_frames’, ‘dimer_trajectory_from_frames’, ‘energies_from_frames’, ‘min_trajectory_f…

chemparseplot.parse.eon.frame_series.energies_from_frames(frames: collections.abc.Sequence[Any]) → numpy.ndarray#

Total energy (eV) per frame; raises if any frame lacks energy.

chemparseplot.parse.eon.frame_series.atoms_list_from_frames(frames: collections.abc.Sequence[Any]) → list[ase.Atoms]#

Convert frames to ASE Atoms with energy stored in atoms.info.

chemparseplot.parse.eon.frame_series.series_from_frames(frames: collections.abc.Sequence[Any], columns: collections.abc.Sequence[str], *, allow_leading_incomplete: bool = False) → polars.DataFrame#

Build a polars table of metadata columns from frames (empty if incomplete).

chemparseplot.parse.eon.frame_series.neb_path_arrays(frames: collections.abc.Sequence[Any]) → dict[str, Any]#

Extract NEB path series from stamped frames (writePathCon / path_frames).

Returns

dict atoms_list, energies, optional reaction_coordinate, relative_energy, parallel_force, neb_bead, frame_index.

chemparseplot.parse.eon.frame_series.min_trajectory_from_frames(frames: collections.abc.Sequence[Any]) → chemparseplot.parse.eon.min_trajectory.MinTrajectoryData#

Build :class:MinTrajectoryData from stamped minimization ConFrames.

chemparseplot.parse.eon.frame_series.dimer_trajectory_from_frames(frames: collections.abc.Sequence[Any]) → chemparseplot.parse.eon.dimer_trajectory.DimerTrajectoryData#

Build :class:DimerTrajectoryData from stamped climb ConFrames.