QDK/Chemistry v2.2.0

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 Maximilian Mörchen (@mmoerchen) in #589
• Add amplitude amplification algorithm by Yingrong Chen (@YingrongChen) in #610
• Tutorial for iterative QPE in QDK/Chemistry by Nathan Baker (@sobolevnrm) in #604
• Add EffectiveHamiltonianConstructor interface by Kristjan Eimre (@eimrek) in #595
• Correct IQPE doc from MSB-first to LSB-first by Rushi Gong (@RushiGong) in #629
• Prevent stub generation in the source tree by Jan Unsleber (@nabbelbabbel) in #633
• Log cache plugin discovery failures by Jan Unsleber (@nabbelbabbel) in #637
• Clarify OrbitalLocalizer transformation documentation by Loi Nguyen (@lntutor) in #600
• Document docs and QRE optional extras by Loi Nguyen (@lntutor) in #599
• EffectiveHamiltonianConstructor: don't require p_indices ⊆ reference active space by Kristjan Eimre (@eimrek) in #635
• Computing <S^2> for wavefunction containers by Agam Shayit (@agamshayit-ms) in #457
• Adding propagator and hamiltonian_simulation docs by Agam Shayit (@agamshayit-ms) in #551
• Use zero-based orbital cube file labels by Conrad Johnston (@ConradJohnston) in #640
• Add memory-aware build skill by Jan Unsleber (@nabbelbabbel) in #634
• Add particle population analysis algorithm by Jan Unsleber (@nabbelbabbel) in #563
• Update Plugin Architecture by Jan Unsleber (@nabbelbabbel) in #632
• Make the phase marking oracle a registered algorithm class by Yingrong Chen (@YingrongChen) in #630
• Remove check-up-to-date job from build-and-test workflow by Jan Unsleber (@nabbelbabbel) in #647
• Preserve derived orbitals in JSON deserialization by Daniel Gaskins (@danielgaskins) in #642
• Add active-space quantum-information orbital (QIO) localizer by Conrad Johnston (@ConradJohnston) in #562
• Add native cube generator backed by GauXC OrbitalEvaluator by Conrad Johnston (@ConradJohnston) in #461
• Implement sparse isometry with binary encoding by Rushi Gong (@RushiGong) in #435
• Pin GitHub Actions to full-length commit SHAs by Dan Fiedler (@danfiedler-msft) in #654
• Add file-based algorithm serialization by Jan Unsleber (@nabbelbabbel) in #636
• Add lambda-minimizing gauge-fixing orbital localizer by David Williams-Young (@wavefunction91) in #622
• Bump the github-actions group with 6 updates by Dependabot (@dependabot)[bot] in #657
• Fix ECP-adjusted nuclear charges and repulsion energies by Maximilian Mörchen (@mmoerchen) in #659
• Fix BLIS/libFLAME symbol collision in Linux wheel builds by Maximilian Mörchen (@mmoerchen) in #663
• Unary-iteration phase estimation by Yingrong Chen (@YingrongChen) in #617
• Fix conflict between BLAS inner thread pool and the preset thread pool calling GauXC by Boqin Zhang (@BoqinZhang) in #638
• Small dev container refactor by Kristjan Eimre (@eimrek) in #489
• Add controlled SWAP circuit mapper by Rushi Gong (@RushiGong) in #584
• Replace stale stable/1.0 branch examples with version-agnostic placeholder by Jan Unsleber (@nabbelbabbel) with @Copilot in #679
• Preserve atom-specific ECP assignments by Conrad Johnston (@ConradJohnston) in #653
• Make molecular QPE tutorial figures theme-safe by Nathan Baker (@sobolevnrm) in #670
• Add remote algorithm execution by Jan Unsleber (@nabbelbabbel) in #608
• Clarify README getting-started instructions and fix documentation links by Jan Unsleber (@nabbelbabbel) with @Copilot in #680
• Decouple jupyter extra from plugin dependencies and require explicit plugin opt-in by Jan Unsleber (@nabbelbabbel) with @Copilot in #682
• Document missing optional extras in INSTALL.md by Jan Unsleber (@nabbelbabbel) with @Copilot in #681
• Adopt native gauge fixing and cube generation in QPE tutorial by Nathan Baker (@sobolevnrm) in #664
• Add Discovery Plugin by Jan Unsleber (@nabbelbabbel) in #649
• Simplify molecular QPE tutorial scripts by Nathan Baker (@sobolevnrm) in #667
• Add explicit Windows ARM64 support by David Williams-Young (@wavefunction91) in #593
• Bumping LibInt2 version in CI/CD and CMake by Loris Ercole (@lorisercole) with @Copilot in #692
• Add reference for sparse isometry state preparation by Yingrong Chen (@YingrongChen) in #697
• Adjust memory cap for Windows ARM64 build parallelism by Loris Ercole (@lorisercole) in #698
• Add MCP by Jan Unsleber (@nabbelbabbel) in #689
• Fix IQPE diagram exponent rendering by Nathan Baker (@sobolevnrm) in #700
• Prevent MP2 localizer deprecation warnings during import by David Williams-Young (@wavefunction91) with @Copilot in #691
• v2.2.0 by David Williams-Young (@wavefunction91) in #709

New Contributors

• Loi Nguyen (@lntutor) made their first contribution in #600
• Daniel Gaskins (@danielgaskins) made their first contribution in #642
• Dan Fiedler (@danfiedler-msft) made their first contribution in #654
• Dependabot (@dependabot)[bot] made their first contribution in #657

Full Changelog: v2.1.0...v2.2.0