microsoft/qdk-chemistry v1.1.0

QDK/Chemistry v1.1.0

Repository: microsoft/qdk-chemistry

Tag: v1.1.0

Published: 2026-04-03T16:16:44Z

Prerelease: no

Release notes:

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

New Contributors

• @v-agamshayit made their first contribution in https://github.com/microsoft/qdk-chemistry/pull/367
• @lorisercole made their first contribution in https://github.com/microsoft/qdk-chemistry/pull/413

Full Changelog: https://github.com/microsoft/qdk-chemistry/compare/v1.0.2...v1.1.0