python-repository-hub / qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

QCEngine

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.Molecule.from_data("""
O  0.0  0.000  -0.129
H  0.0 -1.494  1.027
H  0.0  1.494  1.027
""")

>>> inp = qcel.models.AtomicInput(
    molecule=mol,
    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.