QCSchema Integration

Integration with the QCArchive infrastructure.

This module provides a way to translate QCSchema or QCElemental Atomic Input into a format understandable by the xtb API which in turn provides the calculation results in a QCSchema compatible format.

The xtb model supports any method accepted by xtb.utils.get_method.

Supported keywords are

Keyword	Default	Description
accuracy	1.0	Numerical accuracy of the calculation
electronic_temperature	300.0	Electronic temperatur for TB methods
max_iterations	250	Iterations for self-consistent evaluation
solvent	“none”	GBSA implicit solvent model

xtb.qcschema.harness.run_qcschema(input_data: Union[dict, qcelemental.models.results.AtomicInput]) → qcelemental.models.results.AtomicResult

Perform a calculation based on an atomic input model.

Example

>>> from xtb.qcschema.harness import run_qcschema
>>> import qcelemental as qcel
>>> atomic_input = qcel.models.AtomicInput(
...     molecule = qcel.models.Molecule(
...         symbols = ["O", "H", "H"],
...         geometry = [
...             0.00000000000000,  0.00000000000000, -0.73578586109551,
...             1.44183152868459,  0.00000000000000,  0.36789293054775,
...            -1.44183152868459,  0.00000000000000,  0.36789293054775
...         ],
...     ),
...     driver = "energy",
...     model = {
...         "method": "GFN2-xTB",
...     },
...     keywords = {
...         "accuracy": 1.0,
...         "max_iterations": 50,
...     },
... )
...
>>> atomic_result = run_qcschema(atomic_input)
>>> atomic_result.return_result
-5.070451354848316