Skip to main content

A compute wrapper for Quantum Chemistry.

Project description


Travis build codecov Language grade: Python Documentation Status Conda (channel only) Chat on Slack

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


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(
    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

[0.0, 0.0, 0.6635967188869244]

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

See the documentation for more information.


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

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

qcengine-0.24.0.tar.gz (265.9 kB view hashes)

Uploaded source

Built Distribution

qcengine-0.24.0-py3-none-any.whl (294.5 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page