evaluate_task_entry

emmet.core.qchem.molecule.evaluate_task_entry(entry, 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 – 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

• entry (dict[str, Any])

Returns:

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