qsharp-chemistry 0.21.2112.180657b1

Python chemistry libraries for Q#.

Q# Chemistry Library for Python

The qsharp-chemistry package for Python provides interoperability with Microsoft Quantum Development Kit's Chemistry Library.

For details on how to get started with Python and Q#, please see the Getting Started with Python guide.

For details about the Quantum Chemistry Library, please see the Introduction to the Quantum Chemistry Library article in our online documentation.

You can also try our Quantum Computing Fundamentals learning path to get familiar with the basic concepts of quantum computing, build quantum programs, and identify the kind of problems that can be solved.

Installing with Anaconda

If you use Anaconda or Miniconda, installing the qsharp package will automatically include all dependencies:

conda install -c quantum-engineering qsharp

Installing from Source

If you'd like to contribute to or experiment with the Python interoperability feature, it may be useful to install from source rather than from the qsharp-chemistry package on the Python Package Index (PyPI). To do so, make sure that you are in the Python/qsharp-chemistry directory, and run setup.py with the install argument:

cd Python/qsharp-chemistry
python setup.py install

Building the qsharp-chemistry Package

The Python interoperability feature uses a standard setuptools-based packaging strategy. To build a platform-independent wheel, run the setup script with bdist_wheel instead:

cd Python/qsharp-chemistry
python setup.py bdist_wheel

By default, this will create a qsharp-chemistry wheel in dist/ with the version number set to 0.0.0.1. To provide a more useful version number, set the PYTHON_VERSION environment variable before running setup.py.

Support and Q&A

If you have questions about the Quantum Development Kit and the Q# language, or if you encounter issues while using any of the components of the kit, you can reach out to the quantum team and the community of users in Stack Overflow and in Quantum Computing Stack Exchange tagging your questions with q#.