v0.0.10

What's Changed

• Embedding non-zero spin and charge by @MIWdlB in #170
• mystnb notebooks and localizaton nb rework by @MIWdlB in #171
• Good notebooks by @MIWdlB in #172
• Doc style by @MIWdlB in #173
• Add output section to usage notebook by @MIWdlB in #174
• Projected Atomic Orbitals by @MIWdlB in #177
• Localized system docs by @MIWdlB in #178
• fix error in PAO norm calculation by @tom-bickley in #179
• Pao by @MIWdlB in #180
• update usage and new config file by @MIWdlB in #181
• Simpler localized system object by @MIWdlB in #184
• Typing with pyrefly by @MIWdlB in #186

Full Changelog: v0.0.9...v0.0.10

v0.0.11

What's Changed

• Embedding non-zero spin and charge by @MIWdlB in #170
• mystnb notebooks and localizaton nb rework by @MIWdlB in #171
• Good notebooks by @MIWdlB in #172
• Doc style by @MIWdlB in #173
• Add output section to usage notebook by @MIWdlB in #174
• Projected Atomic Orbitals by @MIWdlB in #177
• Localized system docs by @MIWdlB in #178
• fix error in PAO norm calculation by @tom-bickley in #179
• Pao by @MIWdlB in #180
• update usage and new config file by @MIWdlB in #181
• Simpler localized system object by @MIWdlB in #184
• Typing with pyrefly by @MIWdlB in #186
• Test and Document Restriction-Projector Options by @MIWdlB in #188
• Active space builder by @MIWdlB in #189
• v0.0.11 by @MIWdlB in #190

Full Changelog: v0.0.9...v0.0.11

v0.0.9

[0.0.9]

Major refactor, with several breaking changes!

Added

• NbedConfig pydantic model to validate user input.
• savefile config option used to save driver output to json file.

Removed

• HamiltonianConverter removed.
• All functions relating to generating qubit hamiltonians have been removed from HamiltonianBuilder, this now only handles creating a second quantised hamiltonian.

Changed

• CLI tool now expects a path to a config .json file which matches the NbedConfig model.
• NbedDriver automatically calls HamiltonianBuilder.build(), adding output to results as second_quantised.
• Removed underscore from driver._huzinaga and driver._mu.
• Driver defaults to unrestricted for both whole molecule and environment, passing charge and spin to environment based on spin-aware localization.

v0.0.8

[0.0.8]

Fixed

• SPADELocalizer now outputs whole c matrix when virtual localization is stopped early.
• ACELocalizer was returning 1 too few moleucular orbitals.
• Fixed a bug causing embedded FCI calculations to fail for open shell systems.

Changed

• 'nbed.scf.huzinaga_hf' and 'nbed.scf.huzinaga_rks' cmbined into 'nbed.scf.huzinaga_scf'
• Combined scf/huzinaga_ HF and KS methods into huzinaga_scf
• python version requirement changed to >=3.11, <4
• default python used in github actions is 3.10
• Dependency management now handled with uv.
• localizers now comprised of occupied and virtual, with Localizer now OccupiedLocalizer
• concentric localization moved from SPADELocalizer to its own class ConcentricLocalizer(VirtualLocalizer)

Added

• .pre-commit-config.yaml added
• added ACELocalizer which implements ace-of-spade method for multiple reaction geometries.

Removed

• mol_plot.py removed as not required for/by main uses of package
• dropped support for Pennylane, as they are pinned to numpy <2
• Removed function to convert from fermionic hamiltonian to qubit hamiltonian, which was in ham_builder.py.

v0.0.7

What's Changed

• change mo_occ dimension detection by @tom-bickley in #130

Full Changelog: v0.0.6...v0.0.7

v0.0.6

What's Changed

Symmer import was pinned, causing issues for downstream projects.

• Version bump by @MIWdlB in #135

Full Changelog: v0.0.5...v0.0.6

v0.0.5

What's Changed

• BUGFIX: in unrestricted calculations the incorrect hcore was being ta… by @TimWeaving in #131
• Update from qmmm by @MIWdlB in #133
• bump version to 0.0.5 by @MIWdlB in #134

New Contributors

• @TimWeaving made their first contribution in #131

Full Changelog: v0.0.4...v0.0.5

v0.0.4

[0.0.4]

Fixed

• Typo on xc_functional arg for driver
• HamiltonianBuilder sets occupancy correctly for both restricted and unrestricted
• issue with concentric localization which left c_ispan unchanged over iterations
• error in test_localizers.py which had incorrect shell sizes in assert

Changed

• Driver defaults to run_virtual_localization=True
• frozen_orb_list of embedded PySCF functions renamed frozen in line with PySCF
• readthedocs config updated to python3.9
• readthedocs build controlled directly with commands

Added

• frozen option for FCI calls CASSCF
• driver.cl_shells attribute assigned when concentric localization is run
• SpadeLocalizer.singular_values and .shells properties

v0.0.3

Update dependencies for Apple Silicon pypi install

Corrections to energy component calculation.

Notebook to reproduce results in notebooks/publications

v0.0.2

What's Changed

• rename to license by @MIWdlB in #88
• minor bugs in notebooks fixed. by @AlexisRalli in #92
• Fix errors with docs builds and tests by @MIWdlB in #98
• CICD status badge by @MIWdlB in #99
• Open shell by @juanfrh7 in #93
• add pypi link to readme by @MIWdlB in #102
• Dependency update by @MIWdlB in #105
• updated paths to water.xyz file in notebooks 1,2,6 by @tom-bickley in #107
• Open shell including Juan's work. by @MIWdlB in #100
• update pyhon version in push to master by @MIWdlB in #110
• Savefile by @MIWdlB in #113
• Specify frozen core by @MIWdlB in #116
• Virtual orbitals - SPADE by @MIWdlB in #111
• Add symmer michael by @MIWdlB in #119
• add symmer functionality by @tom-bickley in #114
• bump version to 0.0.2 by @MIWdlB in #120

New Contributors

• @juanfrh7 made their first contribution in #93
• @tom-bickley made their first contribution in #107

Full Changelog: v0.0.1...v0.0.2