Metadata-Version: 2.1
Name: qcengine
Version: 0.29.0
Summary: A compute wrapper for Quantum Chemistry.
Home-page: https://github.com/MolSSI/QCEngine
Author: The QCArchive Development Team
Author-email: qcarchive@molssi.org
License: BSD-3C
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pyyaml
Requires-Dist: py-cpuinfo
Requires-Dist: psutil
Requires-Dist: qcelemental <0.28.0,>=0.24.0
Requires-Dist: pydantic >=1.8.2
Provides-Extra: docs
Requires-Dist: sphinx ==1.2.3 ; extra == 'docs'
Requires-Dist: sphinxcontrib-napoleon ; extra == 'docs'
Requires-Dist: sphinx-rtd-theme ; extra == 'docs'
Requires-Dist: numpydoc ; extra == 'docs'
Provides-Extra: lint
Requires-Dist: black <23.0a0,>=22.1.0 ; extra == 'lint'
Provides-Extra: tests
Requires-Dist: pytest ; extra == 'tests'
Requires-Dist: pytest-cov ; extra == 'tests'

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.
