TaskDocument

pydantic model atomate2.common.schemas.cclib.TaskDocument[source]

Definition of a cclib-generated task document.

This can be used as a general task document for molecular DFT codes. For the list of supported packages, see https://cclib.github.io

field molecule: Molecule | None = None

Final output molecule from the task

field energy: float | None = None

Final total energy

field dir_name: str | None = None

Directory where the output is parsed

field logfile: str | None = None

Path to the log file used in the post-processing analysis

field attributes: dict | None = None

Computed properties and calculation outputs

field metadata: dict | None = None

Calculation metadata, including input parameters and runtime statistics

field task_label: str | None = None

A description of the task

field tags: list[str] | None = None

Optional tags for this task document

field last_updated: str [Optional]

Timestamp for this task document was last updated

classmethod from_logfile(dir_name, logfile_extensions, store_trajectory=False, additional_fields=None, analysis=None, proatom_dir=None)[source]

Create a TaskDocument from a log file.

For a full description of each field, see https://cclib.github.io/data.html.

Parameters:

  • dir_name (str | Path) – The path to the folder containing the calculation outputs.

  • logfile_extensions (str | list[str]) – Possible extensions of the log file (e.g. “.log”, “.out”, “.txt”, “.chk”). Note that only a partial match is needed. For instance, .log will match .log.gz and .log.1.gz. If multiple files with this extension are found, the one with the most recent change time will be used. For an exact match only, put in the full file name.

  • store_trajectory (bool) – Whether to store the molecule objects along the course of the relaxation trajectory.

  • additional_fields (dict[str, Any] | None) – Dictionary of additional fields to add to TaskDocument.

  • analysis (str | list[str] | None) – The name(s) of any cclib post-processing analysis to run. Note that for bader, ddec6, and hirshfeld, a cube file (.cube, .cub) must be in dir_name. Supports: cpsa, mpa, lpa, bickelhaupt, density, mbo, bader, ddec6, hirshfeld.

  • proatom_dir (Path | str | None) – The path to the proatom directory if ddec6 or hirshfeld analysis are requested. See https://cclib.github.io/methods.html for details. If None, the PROATOM_DIR environment variable must point to the proatom directory.

Returns:

A TaskDocument object summarizing the inputs/outputs of the log file.

Return type:

TaskDocument