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QCEngine
========
[](https://travis-ci.org/MolSSI/QCEngine)
[](https://codecov.io/gh/MolSSI/QCEngine)
[](https://lgtm.com/projects/g/MolSSI/QCEngine/context:python)
[](https://qcengine.readthedocs.io/en/latest/?badge=latest)
[](https://anaconda.org/conda-forge/qcengine)
[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
<!--[](https://dev.azure.com/MolSSI/QCArchive/_build/latest?definitionId=5&branchName=master)-->
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://qcengine.readthedocs.io/en/latest/) for more information.
# License
BSD-3C. See the [License File](LICENSE) for more information.
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