QDK/Chemistry v1.1.0

What's Changed

See the CHANGELOG and DOCUMENTATION for a high-level overview of the features, changes, and bugfixes in this PR

• Add dedicated [jupyter] extra to pip install and update notebook by @ConradJohnston in #351
• Limit pyscf version to <2.12.1 for ARM/Python 3.14 compatibility by @ConradJohnston in #355
• Prevent oscillations during ASCI refinement by @MarcoEckhoff in #359
• Add cholesky decomposition for ao2mo by @mmoerchen in #360
• Add arXiv paper citation by @ConradJohnston in #356
• Raise MACIS sCI active-orbital limit from 127 to 255 by @ConradJohnston in #362
• Add Qdrift and partial scheme by @nabbelbabbel in #354
• Centralize version in single VERSION file by @ConradJohnston in #353
• Release Pipeline Hardening by @v-georgen in #374
• S1 entropies and mutual information in MACIS by @mmoerchen in #358
• Add check for unrestricted orbitals in MACIS calculators by @mmoerchen in #369
• Add DIIS ROHF by @v-boqinzhang in #361
• Update trial wavefunction generation in sample script to use pmc calculator by @RushiGong in #377
• Add CI coefficients for CC/MP2 by @nabbelbabbel in #226
• Add Path wrappers to Wavefunction Cpp bindings by @nabbelbabbel in #378
• Add accuracy-aware Trotter parameterization with unified commutator infrastructure by @Copilot in #366
• fixed vvhv bug by reimplementing proto_hv construction by @v-agamshayit in #367
• Add qdk-chemistry-data companion repo references by @ConradJohnston in #380
• Add Model Hamiltonians by @mmoerchen in #373
• Remove year from LICENSE.txt by @wavefunction91 in #387
• Replacing proto hv canonicalization by proper one-shot localization by @v-agamshayit in #381
• Implement Q# circuit generation by @RushiGong in #363
• Internal Debug Symbol Publishing by @v-georgen in #393
• Add logging and stability checks to Cholesky decomp by @mmoerchen in #399
• Fix serialization in time evolution container by @nabbelbabbel in #394
• Initial OpenFermion Plugin and Introduction of "Symmetries" Data Class by @wavefunction91 in #383
• 2nd order Trotter and Corresponding Error Bounds by @v-agamshayit in #384
• Documentation Improvements + Python Installation QoL by @wavefunction91 in #402
• Add Ising and Heisenberg Hamiltonians by @mmoerchen in #401
• Make ERI threshold configurable by @mmoerchen in #403
• Fix Active space MP2 orbital energies by @rainli323 in #404
• Add dimension check for inactive Fock when constructing Hamiltonian by @rainli323 in #406
• Telemetry Sanitization by @wavefunction91 in #398
• Raise MACIS orbital limit to 2048 by @ConradJohnston in #410
• Add Q# factory data support in Circuit by @RushiGong in #397
• Arbitrary Order Trotter by @v-agamshayit in #389
• Fix SCF logging suppression and logger flush policy by @ConradJohnston in #407
• Minor documentation fixes by @lorisercole in #413
• Refactor energy estimator and update qiskit to an optional dependency by @RushiGong in #408
• Refactor High-Level Framing in the Documentation by @wavefunction91 in #415
• PyPI: Development Releases by @v-georgen in #414
• Fix: Entropy Threshold for normalized entropies by @mmoerchen in #423
• Original CI/CD Build Order by @v-georgen in #425
• Update energy estimator to include commuting grouping by @RushiGong in #426
• Encapsulate qsharp.estimate into Circuit by @wavefunction91 in #428
• CI/CD hardening by @nabbelbabbel in #424
• Model Hamiltonian Docs by @mmoerchen in #411
• Version 1.1 by @wavefunction91 in #422

New Contributors

• @v-agamshayit made their first contribution in #367
• @lorisercole made their first contribution in #413

Full Changelog: v1.0.2...v1.1.0