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Recent Releases of nbed

nbed - 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.

- Python
Published by MIWdlB 8 months ago

nbed - 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.huzinagahf' and 'nbed.scf.huzinagarks' 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.

- Python
Published by MIWdlB 8 months ago

nbed - v0.0.7

What's Changed

  • change mo_occ dimension detection by @tom-bickley in https://github.com/UCL-CCS/Nbed/pull/130

Full Changelog: https://github.com/UCL-CCS/Nbed/compare/v0.0.6...v0.0.7

- Python
Published by MIWdlB about 1 year ago

nbed - v0.0.06

What's Changed

Symmer import was pinned, causing issues for downstream projects.

  • Version bump by @MIWdlB in https://github.com/UCL-CCS/Nbed/pull/135

Full Changelog: https://github.com/UCL-CCS/Nbed/compare/v0.0.5...v0.0.6

- Python
Published by MIWdlB about 1 year ago

nbed - v0.0.5

What's Changed

  • BUGFIX: in unrestricted calculations the incorrect hcore was being ta… by @TimWeaving in https://github.com/UCL-CCS/Nbed/pull/131
  • Update from qmmm by @MIWdlB in https://github.com/UCL-CCS/Nbed/pull/133
  • bump version to 0.0.5 by @MIWdlB in https://github.com/UCL-CCS/Nbed/pull/134

New Contributors

  • @TimWeaving made their first contribution in https://github.com/UCL-CCS/Nbed/pull/131

Full Changelog: https://github.com/UCL-CCS/Nbed/compare/v0.0.4...v0.0.5

- Python
Published by MIWdlB about 1 year ago

nbed - 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

- Python
Published by MIWdlB almost 2 years ago

nbed - v0.0.3

Update dependencies for Apple Silicon pypi install

Corrections to energy component calculation.

Notebook to reproduce results in notebooks/publications

- Python
Published by MIWdlB about 2 years ago

nbed - v0.0.2

What's Changed

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

New Contributors

  • @juanfrh7 made their first contribution in https://github.com/UCL-CCS/Nbed/pull/93
  • @tom-bickley made their first contribution in https://github.com/UCL-CCS/Nbed/pull/107

Full Changelog: https://github.com/UCL-CCS/Nbed/compare/v0.0.1...v0.0.2

- Python
Published by MIWdlB over 2 years ago

nbed - Initial Release

Initial code release for paper 'A Scalable Approach to Quantum Simulation via Projection-based Embedding'

What's Changed

  • Setup by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/2
  • MVP Installable package with interfaces by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/8
  • molecule and orbital plotting functionality added in mol_plot.py file… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/21
  • Docstrings for package content by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/25
  • Readme by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/28
  • Basic CICD by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/32
  • issue #26 writing orbital functions complete. Jupyter notebook 2. inc… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/29
  • Catch up by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/34
  • issue #30 Functions written to modify Hcore and Veff in localized bas… by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/31
  • Alt hamiltonian outputs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/33
  • tidy up huzinaga rhf by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/42
  • lisence and typo in readme badge by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/39
  • Michael embedding methods by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/44
  • Reduce cicd by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/50
  • bugfixesandminorfunctionality_added by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/48
  • Change structure search to utility function #55 by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/55
  • All or none active atoms by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/57
  • fix for error by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/59
  • fixed mol_plot.py bugs - issue #61 by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/62
  • Active space reduction by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/65
  • Remove .vscode folder by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/70
  • Major corrections and logic updates by @AlexisRalli in https://github.com/UCL-CCS/Nbed/pull/74
  • Print Summary & Logs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/78
  • Doc Update ( Try again with a fresh branch) by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/76
  • Tests by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/81
  • Readthedocs by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/82
  • readthedocs yaml file by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/83
  • Rhf bug by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/86
  • Changelog by @m-i-w in https://github.com/UCL-CCS/Nbed/pull/87

New Contributors

  • @m-i-w made their first contribution in https://github.com/UCL-CCS/Nbed/pull/2
  • @AlexisRalli made their first contribution in https://github.com/UCL-CCS/Nbed/pull/21

Full Changelog: https://github.com/UCL-CCS/Nbed/commits/v0.0.1

- Python
Published by MIWdlB almost 4 years ago