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QDK/Chemistry examples

This directory contains example scripts demonstrating how to use QDK/Chemistry for various quantum computing chemistry tasks.

Version compatibility

Important: The main branch is the active development branch and may contain changes that are incompatible with the version of qdk-chemistry installed via pip. If you installed qdk-chemistry from PyPI (e.g., pip install qdk-chemistry), checkout the stable/major.minor branch corresponding to your installed version to ensure the examples work correctly. For example, if you have qdk-chemistry 1.0.x installed:

git clone https://github.com/microsoft/qdk-chemistry.git
cd qdk-chemistry
git checkout stable/1.0

You can check your installed version with pip show qdk-chemistry.

Prerequisites

The base pip install qdk-chemistry is sufficient for importing the library, but running the examples requires additional dependencies. The table below summarizes which optional extras or packages are needed for each example:

Example Install command
qpe_stretched_n2.ipynb pip install 'qdk-chemistry[jupyter]'
state_prep_energy.ipynb pip install 'qdk-chemistry[jupyter]'
factory_list.ipynb pip install 'qdk-chemistry[plugins]'
interoperability/pennylane/ pip install pennylane
interoperability/qiskit/ pip install 'qdk-chemistry[qiskit-extras]'
interoperability/openFermion/ pip install 'qdk-chemistry[openfermion-extras]'
interoperability/rdkit/ pip install rdkit

To install everything needed for all examples at once:

python -m pip install 'qdk-chemistry[all]'
python -m pip install pennylane rdkit

Standalone examples and data

  • data: Data directory for examples
  • factory_list.ipynb: Jupyter notebook that lists available factory methods in QDK/Chemistry along with their descriptions and settings
  • language/cpp: C++ example programs using the QDK/Chemistry C++ API
  • language/sample_sci_workflow.py: Python script demonstrating a sample classical workflow for selected CI quantum chemistry calculations.
  • qpe_stretched_n2.ipynb: Jupyter notebook demonstrating multi-reference quantum chemistry state preparation and iterative quantum phase estimation
  • state_prep_energy.ipynb: Jupyter notebook demonstrating quantum state preparation and energy calculation using quantum simulators.

Companion datasets and assets

Additional curated datasets and benchmark materials that complement these examples are available at microsoft/qdk-chemistry-data.

Examples of interoperability with other quantum computing frameworks

PennyLane

The interoperability/pennylane directory contains example programs demonstrating interoperability between QDK/Chemistry and PennyLane, including:

  • qpe_no_trotter.py: Example of Quantum Phase Estimation (QPE) without Trotterization using PennyLane and QDK/Chemistry.

Qiskit

The interoperability/qiskit directory contains example programs demonstrating interoperability between QDK/Chemistry and Qiskit, including:

  • iqpe_model_hamiltonian.py: Example of Iterative Quantum Phase Estimation (IQPE) using a model Hamiltonian with Qiskit and QDK/Chemistry.
  • iqpe_no_trotter.py: Example of Iterative Quantum Phase Estimation (IQPE) without Trotterization using Qiskit and QDK/Chemistry.
  • iqpe_trotter.py: Example of Iterative Quantum Phase Estimation (IQPE) with Trotterization using Qiskit and QDK/Chemistry.

OpenFermion

The interoperability/openFermion directory contains example programs demonstrating interoperability between QDK/Chemistry and OpenFermion, including:

RDKit

The interoperability/rdkit directory contains example programs demonstrating interoperability between QDK/Chemistry and RDKit, including: