evaluate_task

emmet.core.qchem.molecule.evaluate_task(task, funct_scores=SETTINGS.QCHEM_FUNCTIONAL_QUALITY_SCORES, basis_scores=SETTINGS.QCHEM_BASIS_QUALITY_SCORES, solvent_scores=SETTINGS.QCHEM_SOLVENT_MODEL_QUALITY_SCORES, task_quality_scores=SETTINGS.QCHEM_TASK_QUALITY_SCORES)

Helper function to order optimization calcs by - Level of theory - Electronic energy

Note that lower scores indicate a higher quality.

Parameters:

  • task (TaskDocument) – Task to be evaluated

  • funct_scores (dict[str, int]) – Scores for various density functionals

  • basis_scores (dict[str, int]) – Scores for various basis sets

  • solvent_scores (dict[str, int]) – Scores for various implicit solvent models

  • task_quality_scores (dict[str, int]) – Scores for various task types

Returns:

tuple representing different levels of evaluation: - Task validity - Level of theory score - Task score - Electronic energy