Microsoft Quantum Development Kit for Chemistry (QDK/Chemistry)

QDK/Chemistry is an open-source C++ and Python package within the Microsoft Quantum Development Kit (QDK). It provides an end-to-end toolkit for quantum chemistry: from molecular setup and classical electronic structure through quantum algorithm execution and simulation. Designed as both a development platform and a composable framework, QDK/Chemistry enables researchers to assemble modular quantum–classical pipelines, explore strongly correlated systems, and advance toward practical quantum chemistry applications on near-term and fault-tolerant quantum computers.

Overview

QDK/Chemistry bridges classical computational chemistry with quantum computing by providing every stage of the quantum applications pipeline in a single, modular toolkit:

• Quantum algorithms: a growing collection of chemistry-aware quantum algorithms, with composable building blocks for constructing higher-level quantum workflows
• Classical electronic structure: production-quality classical methods that generate the high-quality inputs quantum algorithms require
• Composable architecture: a plugin system that lets users assemble custom pipelines from interchangeable components, mixing native high-performance C++ backends with established community packages
• Multiple quantum backends: execute circuits on a variety of simulators through a unified interface that decouples algorithm development from backend selection

Documentation

• Website: The full documentation is hosted online
• Quickstart: A step-by-step walkthrough from installation to a complete end-to-end example is available in the Quickstart guide
• C++ API: Headers in cpp/include/ contain comprehensive Doxygen documentation, also published in the C++ API reference
• Python API: All methods include detailed docstrings with Parameters, Returns, Raises, and Examples sections, also published in the Python API reference
• Examples: See the examples/ directory in this repository, or the Tutorials for guided, end-to-end usage examples
• Reference data and companion materials: Curated simulation datasets, molecular benchmarks, and related assets are available at microsoft/qdk-chemistry-data

Files under .github/skills/ provide development-time guidance for coding agents working on the repository. They are not part of the installed package or its runtime behavior.

Installing

Linux / macOS:

python3 -m venv venv && source venv/bin/activate
python3 -m pip install 'qdk-chemistry[all]'

Windows (PowerShell):

python -m venv venv; .\venv\Scripts\Activate.ps1
python -m pip install "qdk-chemistry[all]"

The [all] extra pulls in all optional dependencies so that examples and tests work without chasing missing packages. For other installation methods (Dev Container, building from source) and platform-specific notes, see INSTALL.md. On Windows arm64, dependencies without native wheels, including MCP, are omitted from [all].

Prebuilt wheels are published for Linux (x86_64, arm64), macOS (Apple Silicon), and Windows (x86_64, arm64). On Windows, WSL is supported as well. See Notes for Windows users for Windows-specific caveats.

For a complete, end-to-end walkthrough from installation through a full quantum chemistry pipeline, see the Quickstart guide and the examples/ directory.

Copilot Plugin

QDK Chemistry publishes a Copilot plugin containing skills and an MCP server configuration. Register the repository marketplace, then run the plugin installer from the virtual environment containing QDK Chemistry:

python -m pip install 'qdk-chemistry[mcp]'
copilot plugin marketplace add https://github.com/microsoft/qdk-chemistry.git
qc plugin install qdk-chemistry@qdk-chemistry

Installing the mcp extra automatically activates the server endpoint, tool registration, workspace middleware, and available MCP Apps visualizations. The qc CLI remains available without this extra.

With no target directory, Copilot installs the plugin for the current user and QDK Chemistry pins its MCP command to that virtual environment. A local plugin directory is also accepted; QDK Chemistry registers its ancestor marketplace in the same Copilot scope before installation. Copilot repository subdirectory specs are accepted directly:

qc plugin install ./copilot-plugins/qdk-chemistry
qc plugin install OWNER/REPO:copilot-plugins/qdk-chemistry

To configure one workspace instead, pass its root. QDK Chemistry copies the fetched skills into .github, merges its MCP server into .vscode/mcp.json and .github/mcp.json, and keeps fetch/update state beneath the ignored .qdk_chem directory:

qc plugin install ./copilot-plugins/qdk-chemistry \
    --target-dir /path/to/workspace

Update through the same CLI so the virtual-environment binding is restored after Copilot refreshes the plugin files. Pass the same --target-dir for a workspace installation:

qc plugin update qdk-chemistry
qc plugin update --all
qc plugin rebind qdk-chemistry

VS Code discovers user plugins installed by Copilot CLI and workspace assets written by --target-dir. The plugin supplies:

• QDK Chemistry overview, MCP, coding, remote-execution, and visualization skills; and
• the qdk_chemistry MCP server configuration.

Plugin MCP processes start in the installed plugin directory. Call bind_workspace before any other QDK Chemistry tool. It uses a single client-provided file root when available; otherwise pass the active workspace as an absolute workspace_root. Plugin-launched servers reject other tool calls until binding succeeds and cannot be rebound to another workspace.

Skills provide tested domain knowledge: tool references, workflow recipes, parameter guidance, and common pitfalls.

Telemetry

By default, this library collects anonymous usage and performance data to help improve the user experience and product quality. The telemetry implementation can be found in telemetry.py and all telemetry events are defined in telemetry_events.py.

To disable telemetry, set the environment variable QSHARP_PYTHON_TELEMETRY to one of the following values: none, disabled, false, or 0. For example:

# Linux / macOS
export QSHARP_PYTHON_TELEMETRY='false'

# Windows (PowerShell)
$env:QSHARP_PYTHON_TELEMETRY = 'false'

Alternatively, telemetry can be disabled within a python script by including the following at the top of the .py file:

import os
os.environ["QSHARP_PYTHON_TELEMETRY"] = "disabled"

If you have any questions about the library's use of Telemetry, please use the Discussion forum.

Citing QDK/Chemistry

If you use QDK/Chemistry in your work, please cite the following paper:

N. A. Baker, B. Bilodeau, C. Chen, Y. Chen, M. Eckhoff, A. Efimovskaya, P. Gasparotto, P. van Gerwen, R. Gong, K. Hoang, Z. Hooshmand, A. J. Jenkins, C. S. N. Johnston, R. R. Li, J. Liang, H. Liu, A. Mills, M. Mörchen, G. Nishibuchi, C. Sun, B. Ticehurst, M. Troyer, J. P. Unsleber, S. Wernli, D. B. Williams-Young, and B. Zhang, "QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications," arXiv:2601.15253 (2026).

Contributing

There are many ways in which you can participate in this project, for example:

• Submit bugs and feature requests, and help us verify as they are checked in
• Review source code changes
• Review the documentation and make pull requests for anything from typos to additional and new content

If you are interested in fixing issues and contributing directly to the code base, please see the document How to Contribute.

Support

For help and questions about using this project, please see SUPPORT.

Code of Conduct

This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact opencode@microsoft.com with any additional questions or comments.

License

Copyright (c) Microsoft Corporation. All rights reserved.

Licensed under the MIT license.

Trademarks

This project may contain trademarks or logos for projects, products, or services. Authorized use of Microsoft trademarks or logos is subject to and must follow Microsoft’s Trademark & Brand Guidelines. Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship. Any use of third-party trademarks or logos is subject to those third-parties’ policies.