params
Parameter-related utilities for the Q-Chem calculator.
cleanup_attrs ¶
cleanup_attrs(qchem: QChem) -> None
Clean up self attribute parameters in place.
Parameters:
-
qchem
(QChem
) –The QChem object
Returns:
-
None
–
Source code in quacc/calculators/qchem/params.py
get_rem_swaps ¶
Automatic swaps for the rem dictionary.
Parameters:
-
rem
(dict[str, Any]
) –rem dictionary
-
restart
(bool
, default:False
) –Whether or not this is a restart calculation.
Returns:
-
dict
–rem dictionary with swaps
Source code in quacc/calculators/qchem/params.py
make_qc_input ¶
Make a QCInput object. It will, by default, create a QCInput from the QChem
calculator kwargs. If qchem.qchem_dict_set_params
is specified, it will create a
QCInput from a QChemDictSet, merging the two QCInput objects and taking the latter
as higher priority.
Parameters:
-
qchem
(QChem
) –The QChem object.
Returns:
-
QCInput
–The QCInput object.