Skip to main content

A compute wrapper for Quantum Chemistry.

Project description


Travis Build Status codecov Language grade: Python Documentation Status Anaconda-Server Badge 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.ResultInput(
    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.

Files for qcengine, version 0.9.0
Filename, size & hash File type Python version Upload date
qcengine-0.9.0-py3-none-any.whl (101.2 kB) View hashes Wheel py3
qcengine-0.9.0.tar.gz (95.8 kB) View hashes Source None

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page