_base
Base jobs for Q-Chem.
run_and_summarize ¶
run_and_summarize(
atoms: Atoms,
charge: int = 0,
spin_multiplicity: int = 1,
calc_defaults: dict[str, Any] | None = None,
calc_swaps: dict[str, Any] | None = None,
additional_fields: dict[str, Any] | None = None,
copy_files: (
SourceDirectory
| dict[SourceDirectory, Filenames]
| None
) = None,
) -> RunSchema
Base job function used for Q-Chem recipes that don't rely on ASE optimizers or other ASE dynamics classes.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
charge
(int
, default:0
) –Charge of the system.
-
spin_multiplicity
(int
, default:1
) –Multiplicity of the system.
-
calc_defaults
(dict[str, Any] | None
, default:None
) –The default parameters for the recipe.
-
calc_swaps
(dict[str, Any] | None
, default:None
) –Dictionary of custom kwargs for the Q-Chem calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. For a list of available keys, refer to thequacc.calculators.qchem.qchem.QChem
calculator. -
additional_fields
(dict[str, Any] | None
, default:None
) –Any additional fields to set in the summary.
-
copy_files
(SourceDirectory | dict[SourceDirectory, Filenames] | None
, default:None
) –Files to copy (and decompress) from source to the runtime directory.
Returns:
-
RunSchema
–Dictionary of results from quacc.schemas.ase.summarize_run
Source code in quacc/recipes/qchem/_base.py
run_and_summarize_opt ¶
run_and_summarize_opt(
atoms: Atoms,
charge: int = 0,
spin_multiplicity: int = 1,
calc_defaults: dict[str, Any] | None = None,
calc_swaps: dict[str, Any] | None = None,
opt_defaults: dict[str, Any] | None = None,
opt_params: OptParams | None = None,
additional_fields: dict[str, Any] | None = None,
copy_files: (
SourceDirectory
| dict[SourceDirectory, Filenames]
| None
) = None,
) -> OptSchema
Base function for Q-Chem recipes that involve ASE optimizers.
Parameters:
-
atoms
(Atoms
) –Atoms object
-
charge
(int
, default:0
) –Charge of the system.
-
spin_multiplicity
(int
, default:1
) –Multiplicity of the system.
-
calc_defaults
(dict[str, Any] | None
, default:None
) –Default arguments for the Q-Chem calculator.
-
calc_swaps
(dict[str, Any] | None
, default:None
) –Dictionary of custom kwargs for the Q-Chem calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. For a list of available keys, refer to thequacc.calculators.qchem.qchem.QChem
calculator. -
opt_defaults
(dict[str, Any] | None
, default:None
) –Default arguments for the ASE optimizer.
-
opt_params
(OptParams | None
, default:None
) –Dictionary of custom kwargs for quacc.runners.ase.run_opt
-
copy_files
(SourceDirectory | dict[SourceDirectory, Filenames] | None
, default:None
) –Files to copy (and decompress) from source to the runtime directory.
Returns:
-
OptSchema
–Dictionary of results from quacc.schemas.ase.summarize_opt_run