qcengine 0.50.0

A compute wrapper for Quantum Chemistry, ingesting and producing QCSchema for a variety of QC programs.

QCEngine

Documentation: GitHub Pages

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.

Example

A simple example of QCEngine's capabilities is as follows:

>>> import qcengine as qcng
>>> import qcelemental as qcel

>>> mol = qcel.models.v1.Molecule.from_data("""  # QCSchema v1 or v2
O  0.0  0.000  -0.129
H  0.0 -1.494  1.027
H  0.0  1.494  1.027
""")

>>> inp = qcel.models.v1.AtomicInput(  # QCSchema v1
    molecule=mol,
    driver="energy",
    model={"method": "SCF", "basis": "sto-3g"},
    keywords={"scf_type": "df"}
    )

>>> inp = qcel.models.v2.AtomicInput(  # QCSchema v2
    molecule=mol,
    specification={
        "driver": "energy",
        "model": {"method": "SCF", "basis": "sto-3g"},
        "keywords": {"scf_type": "df"}
    })

These input specifications can be executed with the compute function along with a program specifier:

>>> ret = qcng.compute(inp, "psi4")

The results contain a complete record of the computation:

>>> ret.return_result
-74.45994963230625

>>> ret.properties.scf_dipole_moment
[0.0, 0.0, 0.6635967188869244]

>>> ret.provenance.cpu
Intel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz

See the documentation for more information.

License

BSD-3C. See the License File for more information.