Metadata-Version: 2.1
Name: qcengine
Version: 0.21.0
Summary: A compute wrapper for Quantum Chemistry.
Home-page: https://github.com/MolSSI/QCEngine
Author: The QCArchive Development Team
Author-email: qcarchive@molssi.org
License: BSD-3C
Description: QCEngine
        ========
        [![Travis build](https://img.shields.io/travis/MolSSI/QCEngine/master.svg?logo=linux&logoColor=white)](https://travis-ci.org/MolSSI/QCEngine)
        [![codecov](https://img.shields.io/codecov/c/github/MolSSI/QCEngine.svg?logo=Codecov&logoColor=white)](https://codecov.io/gh/MolSSI/QCEngine)
        [![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)
        [![Documentation Status](https://readthedocs.org/projects/qcengine/badge/?version=latest)](https://qcengine.readthedocs.io/en/latest/?badge=latest)
        [![Conda (channel only)](https://img.shields.io/conda/vn/conda-forge/qcengine?color=blue&logo=anaconda&logoColor=white)](https://anaconda.org/conda-forge/qcengine)
        [![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)
        
        <!--[![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)-->
        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.
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/markdown
Provides-Extra: docs
Provides-Extra: tests
Provides-Extra: lint
