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Status](https://github.com/MolSSI/QCEngine/workflows/CI/badge.svg?branch=master)](https://github.com/MolSSI/QCEngine/actions?query=workflow%3ACI)\n[![codecov](https://img.shields.io/codecov/c/github/MolSSI/QCEngine.svg?logo=Codecov\u0026logoColor=white)](https://codecov.io/gh/MolSSI/QCEngine)\n[![Documentation Status](https://img.shields.io/github/actions/workflow/status/MolSSI/QCEngine/CI.yml?label=docs\u0026logo=readthedocs\u0026logoColor=white)](https://molssi.github.io/QCEngine/)\n[![Conda (channel only)](https://img.shields.io/conda/vn/conda-forge/qcengine?color=blue\u0026logo=anaconda\u0026logoColor=white)](https://anaconda.org/conda-forge/qcengine)\n[![Chat on Slack](https://img.shields.io/badge/chat-on_slack-808493.svg?longCache=true\u0026style=flat\u0026logo=slack)](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)\n![python](https://img.shields.io/badge/python-3.7+-blue.svg)\n\n\u003c!--[![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\u0026branchName=master)--\u003e\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\u003e\u003e\u003e import qcengine as qcng\n\u003e\u003e\u003e import qcelemental as qcel\n\n\u003e\u003e\u003e 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\u003e\u003e\u003e inp = qcel.models.AtomicInput(\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\u003e\u003e\u003e ret = qcng.compute(inp, \"psi4\")\n```\n\nThe results contain a complete record of the computation:\n\n\n```python\n\u003e\u003e\u003e ret.return_result\n-74.45994963230625\n\n\u003e\u003e\u003e ret.properties.scf_dipole_moment\n[0.0, 0.0, 0.6635967188869244]\n\n\u003e\u003e\u003e ret.provenance.cpu\nIntel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz\n```\n\nSee the [documentation](https://molssi.github.io/QCEngine/) for more information.\n\n# License\n\nBSD-3C. See the [License File](LICENSE) for more information.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmolssi%2Fqcengine","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmolssi%2Fqcengine","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmolssi%2Fqcengine/lists"}