Debug

Many of these are meant to aid in method development, or for bug reports. They may degrade performance.

Configuration

[Debug]
pydantic model eon.schema.DebugConfig[source]
Fields:

  • save_stdout (bool)

  • interactive_shell (bool)

  • result_files_path (str)

  • use_mean_time (bool)

  • register_extra_results (bool)

  • target_trajectory (bool)

  • keep_bad_saddles (bool)

  • keep_all_result_files (bool)

  • estimate_neb_eigenvalues (bool)

  • neb_mmf_estimator (Literal['dimer', 'lanczos'])

  • write_movies (bool)

  • write_movies_interval (int)

  • write_deprecated_outs (bool)

  • stop_criterion (float)

field save_stdout: bool = False

Save the standard output from the client to a file named stdout_0.dat.

field interactive_shell: bool = True

Enable or disable the interactive shell.

field result_files_path: str = './debug_results/'

Where to store all result files.

field use_mean_time: bool = False

Select transition times from the mean of the exponential distribution of escape times.

field register_extra_results: bool = False

Register processes found for a state after leaving that state.

field target_trajectory: bool = False

Follow the state-to-state trajectory of another AKMC simulation.

field keep_bad_saddles: bool = False

Keep data about bad saddles. If true, the result files for failed saddle searches are kept in the badprocdata directory within the state directory for that search.

field keep_all_result_files: bool = False

Stores all result files in main_directory/results.

field estimate_neb_eigenvalues: bool = False

Write out the estimated lowest eigenvalue for each image of the NEB. This can significantly slow down the calculation!

field neb_mmf_estimator: Literal['dimer', 'lanczos'] = 'dimer'

Estimator used to get the lowest eigenvalue, only used if estimate_neb_eigenvalues is true.

field write_movies: bool = False

Output a movie of the calculation.

field write_movies_interval: int = 1

Write a movie frame every write_movies_interval steps.

field write_deprecated_outs: bool = False

Temporarily also write deprecated sidecar outputs such as minimization.dat and climb.dat alongside the new metadata-rich .con movies.

field stop_criterion: float = 100000000.0

Criterion to stop the calculation.

References