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        "description": "QCEngine\n========\n[![Travis Build Status](https://travis-ci.org/MolSSI/QCEngine.png)](https://travis-ci.org/MolSSI/QCEngine)\n[![codecov](https://codecov.io/gh/MolSSI/QCEngine/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI/QCEngine/branch/master)\n[![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)\n[![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)\n[![Documentation Status](https://readthedocs.org/projects/qcengine/badge/?version=latest)](https://qcengine.readthedocs.io/en/latest/?badge=latest)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/qcengine/badges/version.svg)](https://anaconda.org/molssi/qcengine)\n[![Chat on Slack](https://img.shields.io/badge/chat-on_slack-green.svg?longCache=true&style=flat&logo=slack)](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)\n\n\nQuantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.\n\n# Example\n\nA simple example of QCEngine's capabilities is as follows:\n\n```python\n>>> import qcengine as qcng\n>>> import qcelemental as qcel\n\n>>> mol = qcel.models.Molecule.from_data(\"\"\"\nO  0.0  0.000  -0.129\nH  0.0 -1.494  1.027\nH  0.0  1.494  1.027\n\"\"\")\n\n>>> inp = qcel.models.ResultInput(\n    molecule=mol,\n    driver=\"energy\",\n    model={\"method\": \"SCF\", \"basis\": \"sto-3g\"},\n    keywords={\"scf_type\": \"df\"}\n    )\n```\n\nThese input specifications can be executed with the ``compute`` function along with a program specifier:\n\n```python\n>>> ret = qcng.compute(inp, \"psi4\")\n```\n\nThe results contain a complete record of the computation:\n\n\n```python\n>>> ret.return_result\n-74.45994963230625\n\n>>> ret.properties.scf_dipole_moment\n[0.0, 0.0, 0.6635967188869244]\n\n>>> ret.provenance.cpu\nIntel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz\n```\n\nSee the [documentation](https://qcengine.readthedocs.io/en/latest/) for more information.\n\n# License\n\nBSD-3C. See the [License File](LICENSE) for more information.",
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