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[source]¶ 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