chemparseplot.parse.eon.min_trajectory

Minimization trajectory parser for eOn output.

Reads structured per-iteration data from the minimization .dat file and concatenated trajectory from the movie .con file, as produced by eOn with write_movies=true.

.. versionadded:: 1.5.0

Module Contents

Classes

MinTrajectoryData

Container for a minimization trajectory.

Functions

parse_min_dat	Read the structured minimization TSV data file.
parse_min_con	Read concatenated structures from the minimization movie file.
table_from_min_metadata	Reconstruct minimization metrics from per-frame CON metadata.
load_min_trajectory	Load a complete minimization trajectory from an eOn job directory.

Data

log
MIN_METADATA_COLUMNS

API

chemparseplot.parse.eon.min_trajectory.log

‘getLogger(…)’

chemparseplot.parse.eon.min_trajectory.MIN_METADATA_COLUMNS

(‘frame_index’, ‘step_size’, ‘convergence’, ‘energy’)

class chemparseplot.parse.eon.min_trajectory.MinTrajectoryData

Container for a minimization trajectory.

Attributes

atoms_list Per-iteration structures from the movie file. dat_df Polars DataFrame with per-iteration metrics. initial_atoms Starting structure (first frame). final_atoms Final minimized structure (from min.con or last frame).

atoms_list: list[ase.Atoms]

None

dat_df: polars.DataFrame

None

initial_atoms: ase.Atoms

None

final_atoms: ase.Atoms

None

chemparseplot.parse.eon.min_trajectory.parse_min_dat(path: pathlib.Path) → polars.DataFrame

Read the structured minimization TSV data file.

Parameters

path Path to the minimization .dat file.

Returns

pl.DataFrame DataFrame with columns: iteration, step_size, convergence, energy.

chemparseplot.parse.eon.min_trajectory.parse_min_con(path: pathlib.Path) → list[ase.Atoms]

Read concatenated structures from the minimization movie file.

Parameters

path Path to the movie .con file.

Returns

list[Atoms] List of ASE Atoms objects, one per iteration.

chemparseplot.parse.eon.min_trajectory.table_from_min_metadata(frames: list[readcon.ConFrame]) → polars.DataFrame

Reconstruct minimization metrics from per-frame CON metadata.

chemparseplot.parse.eon.min_trajectory.load_min_trajectory(job_dir: pathlib.Path, prefix: str = 'minimization') → chemparseplot.parse.eon.min_trajectory.MinTrajectoryData

Load a complete minimization trajectory from an eOn job directory.

Expects the job to have been run with write_movies=true.

Parameters

job_dir Path to the eOn job output directory. prefix Movie file prefix (default "minimization"). The movie file is {prefix} and the data file is {prefix}.dat.

Returns

MinTrajectoryData Combined trajectory data.

Raises

FileNotFoundError If required files are missing.