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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