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README.md

1QCEngine
2========
3[![Travis build](https://img.shields.io/travis/MolSSI/QCEngine/master.svg?logo=linux&logoColor=white)](https://travis-ci.org/MolSSI/QCEngine)
4[![codecov](https://img.shields.io/codecov/c/github/MolSSI/QCEngine.svg?logo=Codecov&logoColor=white)](https://codecov.io/gh/MolSSI/QCEngine)
5[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/MolSSI/QCEngine.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/MolSSI/QCEngine/context:python)
6[![Documentation Status](https://readthedocs.org/projects/qcengine/badge/?version=latest)](https://qcengine.readthedocs.io/en/latest/?badge=latest)
7[![Conda (channel only)](https://img.shields.io/conda/vn/conda-forge/qcengine?color=blue&logo=anaconda&logoColor=white)](https://anaconda.org/conda-forge/qcengine)
8[![Chat on Slack](https://img.shields.io/badge/chat-on_slack-808493.svg?longCache=true&style=flat&logo=slack)](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
9
10<!--[![Azure Build Status](https://dev.azure.com/MolSSI/QCArchive/_apis/build/status/MolSSI.QCEngine?branchName=master)](https://dev.azure.com/MolSSI/QCArchive/_build/latest?definitionId=5&branchName=master)-->
11Quantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.
12
13# Example
14
15A simple example of QCEngine's capabilities is as follows:
16
17```python
18>>> import qcengine as qcng
19>>> import qcelemental as qcel
20
21>>> mol = qcel.models.Molecule.from_data("""
22O  0.0  0.000  -0.129
23H  0.0 -1.494  1.027
24H  0.0  1.494  1.027
25""")
26
27>>> inp = qcel.models.AtomicInput(
28    molecule=mol,
29    driver="energy",
30    model={"method": "SCF", "basis": "sto-3g"},
31    keywords={"scf_type": "df"}
32    )
33```
34
35These input specifications can be executed with the ``compute`` function along with a program specifier:
36
37```python
38>>> ret = qcng.compute(inp, "psi4")
39```
40
41The results contain a complete record of the computation:
42
43
44```python
45>>> ret.return_result
46-74.45994963230625
47
48>>> ret.properties.scf_dipole_moment
49[0.0, 0.0, 0.6635967188869244]
50
51>>> ret.provenance.cpu
52Intel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz
53```
54
55See the [documentation](https://qcengine.readthedocs.io/en/latest/) for more information.
56
57# License
58
59BSD-3C. See the [License File](LICENSE) for more information.
60