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

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

New Contributors

• @M-i-W made their first contribution in #2
• @AlexisRalli made their first contribution in #21

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