This release is a pre-release and may not be stable for production use.
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.
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