microsoft/qdk-chemistry v2.2.0

QDK/Chemistry v2.2.0

Repository: microsoft/qdk-chemistry

Tag: v2.2.0

Published: 2026-09-08T19:18:22Z

Prerelease: no

Release notes: See the CHANGELOG and DOCUMENTATION for a high-level overview of the features, changes, and bugfixes in this release.

What's Changed

• Orbital occupations respect RDMs by @mmoerchen in https://github.com/microsoft/qdk-chemistry/pull/589
• Add amplitude amplification algorithm by @YingrongChen in https://github.com/microsoft/qdk-chemistry/pull/610
• Tutorial for iterative QPE in QDK/Chemistry by @sobolevnrm in https://github.com/microsoft/qdk-chemistry/pull/604
• Add EffectiveHamiltonianConstructor interface by @eimrek in https://github.com/microsoft/qdk-chemistry/pull/595
• Correct IQPE doc from MSB-first to LSB-first by @RushiGong in https://github.com/microsoft/qdk-chemistry/pull/629
• Prevent stub generation in the source tree by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/633
• Log cache plugin discovery failures by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/637
• Clarify OrbitalLocalizer transformation documentation by @lntutor in https://github.com/microsoft/qdk-chemistry/pull/600
• Document docs and QRE optional extras by @lntutor in https://github.com/microsoft/qdk-chemistry/pull/599
• EffectiveHamiltonianConstructor: don't require p_indices ⊆ reference active space by @eimrek in https://github.com/microsoft/qdk-chemistry/pull/635
• Computing for wavefunction containers by @agamshayit-ms in https://github.com/microsoft/qdk-chemistry/pull/457
• Adding propagator and hamiltonian_simulation docs by @agamshayit-ms in https://github.com/microsoft/qdk-chemistry/pull/551
• Use zero-based orbital cube file labels by @ConradJohnston in https://github.com/microsoft/qdk-chemistry/pull/640
• Add memory-aware build skill by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/634
• Add particle population analysis algorithm by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/563
• Update Plugin Architecture by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/632
• Make the phase marking oracle a registered algorithm class by @YingrongChen in https://github.com/microsoft/qdk-chemistry/pull/630
• Remove check-up-to-date job from build-and-test workflow by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/647
• Preserve derived orbitals in JSON deserialization by @danielgaskins in https://github.com/microsoft/qdk-chemistry/pull/642
• Add active-space quantum-information orbital (QIO) localizer by @ConradJohnston in https://github.com/microsoft/qdk-chemistry/pull/562
• Add native cube generator backed by GauXC OrbitalEvaluator by @ConradJohnston in https://github.com/microsoft/qdk-chemistry/pull/461
• Implement sparse isometry with binary encoding by @RushiGong in https://github.com/microsoft/qdk-chemistry/pull/435
• Pin GitHub Actions to full-length commit SHAs by @danfiedler-msft in https://github.com/microsoft/qdk-chemistry/pull/654
• Add file-based algorithm serialization by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/636
• Add lambda-minimizing gauge-fixing orbital localizer by @wavefunction91 in https://github.com/microsoft/qdk-chemistry/pull/622
• Bump the github-actions group with 6 updates by @dependabot[bot] in https://github.com/microsoft/qdk-chemistry/pull/657
• Fix ECP-adjusted nuclear charges and repulsion energies by @mmoerchen in https://github.com/microsoft/qdk-chemistry/pull/659
• Fix BLIS/libFLAME symbol collision in Linux wheel builds by @mmoerchen in https://github.com/microsoft/qdk-chemistry/pull/663
• Unary-iteration phase estimation by @YingrongChen in https://github.com/microsoft/qdk-chemistry/pull/617
• Fix conflict between BLAS inner thread pool and the preset thread pool calling GauXC by @BoqinZhang in https://github.com/microsoft/qdk-chemistry/pull/638
• Small dev container refactor by @eimrek in https://github.com/microsoft/qdk-chemistry/pull/489
• Add controlled SWAP circuit mapper by @RushiGong in https://github.com/microsoft/qdk-chemistry/pull/584
• Replace stale stable/1.0 branch examples with version-agnostic placeholder by @nabbelbabbel with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/679
• Preserve atom-specific ECP assignments by @ConradJohnston in https://github.com/microsoft/qdk-chemistry/pull/653
• Make molecular QPE tutorial figures theme-safe by @sobolevnrm in https://github.com/microsoft/qdk-chemistry/pull/670
• Add remote algorithm execution by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/608
• Clarify README getting-started instructions and fix documentation links by @nabbelbabbel with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/680
• Decouple jupyter extra from plugin dependencies and require explicit plugin opt-in by @nabbelbabbel with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/682
• Document missing optional extras in INSTALL.md by @nabbelbabbel with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/681
• Adopt native gauge fixing and cube generation in QPE tutorial by @sobolevnrm in https://github.com/microsoft/qdk-chemistry/pull/664
• Add Discovery Plugin by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/649
• Simplify molecular QPE tutorial scripts by @sobolevnrm in https://github.com/microsoft/qdk-chemistry/pull/667
• Add explicit Windows ARM64 support by @wavefunction91 in https://github.com/microsoft/qdk-chemistry/pull/593
• Bumping LibInt2 version in CI/CD and CMake by @lorisercole with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/692
• Add reference for sparse isometry state preparation by @YingrongChen in https://github.com/microsoft/qdk-chemistry/pull/697
• Adjust memory cap for Windows ARM64 build parallelism by @lorisercole in https://github.com/microsoft/qdk-chemistry/pull/698
• Add MCP by @nabbelbabbel in https://github.com/microsoft/qdk-chemistry/pull/689
• Fix IQPE diagram exponent rendering by @sobolevnrm in https://github.com/microsoft/qdk-chemistry/pull/700
• Prevent MP2 localizer deprecation warnings during import by @wavefunction91 with @Copilot in https://github.com/microsoft/qdk-chemistry/pull/691
• v2.2.0 by @wavefunction91 in https://github.com/microsoft/qdk-chemistry/pull/709

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