https://github.com/molssi/qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://github.com/molssi/qcengine

chemistry computational-chemistry python3 quantum-chemistry standards

Last synced: 3 months ago
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Quantum chemistry program executor and IO standardizer (QCSchema).

• Host: GitHub
• URL: https://github.com/molssi/qcengine
• Owner: MolSSI
• License: bsd-3-clause
• Created: 2018-03-01T22:25:35.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2025-07-31T22:14:41.000Z (11 months ago)
• Last Synced: 2025-10-21T20:57:23.858Z (8 months ago)
• Topics: chemistry, computational-chemistry, python3, quantum-chemistry, standards
• Language: Python
• Homepage: https://molssi.github.io/QCEngine/
• Size: 11.4 MB
• Stars: 191
• Watchers: 13
• Forks: 84
• Open Issues: 62
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md
  • Codemeta: codemeta.json

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README

          
QCEngine

========

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Quantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.

# Example

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

```python

>>> 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:

```python

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

```

The results contain a complete record of the computation:

```python

>>> 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](https://molssi.github.io/QCEngine/) for more information.

# License

BSD-3C. See the [License File](LICENSE) for more information.