How to install QDK for chemistry

In this article, you learn how to install QDK for chemistry (QDK/Chemistry), a Python library for quantum chemistry calculations in the Microsoft Quantum Development Kit (QDK).

Prerequisites

• Install the latest version of Visual Studio (VS) Code.
• Install the Python and Jupyter extensions in VS Code.
• Install a Python interpreter (version 3.11, 3.12 or 3.13).

Important

Windows support for QDK/Chemistry is provided through the Windows Subsystem for Linux (WSL). To use QDK/Chemistry on Windows machines, you must install WSL. To use VS Code in WSL, install the WSL extension.

Install the qdk-chemistry library

QDK/Chemistry is distributed as the qdk-chemistry Python library through PyPI. To install the package, follow these steps:

1. Create a Python virtual environment. For example, myenv:

   python3 -m venv myenv
   

2. Activate the virtual environment:

   source myvenv/bin/activate
   
   

3. Install the qdk-chemistry library with all extras:

   python3 -m pip install "qdk-chemistry[all]"
   

Note

To use QDK/Chemistry with Jupyter Notebook in VS Code, make sure that your notebook uses the Python interpreter in the virtual environment where you installed qdk-chemistry.

To optimize your build, see Installation Instructions for QDK/Chemistry on GitHub for detailed manual installation instructions.

Related content

To learn more about quantum chemistry simulations and how to use QDK/Chemistry, see the following articles:

• Build state preparation circuits for quantum chemistry calculations with sparse isometry
• Perform SCF calculations and active space selection to construct molecular orbitals