ebcc - v1.6.1

What's Changed

• Adds a custom Davidson solver
• Fix package discovery
• Amplitude to CI vector conversion
• Small bug fixes

Wheels for v1.6.0 are broken and should be fixed by this release.

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.6.0...v1.6.1

- Python
Published by obackhouse about 1 year ago

ebcc - v1.6.0

What's Changed

• Optimises EOM and adds more EOM coverage and some left-hand versions
• Adds MP2 DMs
• Adds more examples
• Adds tutorial notebooks
• Fixes numpy static typing
• Adds switchable numpy backends, (i.e. jax, cupy, tensorflow) with coverage of some core functionality. Also ensures compatibility with pyscfad with jax backends (see tutorials).
• Improves DIIS implementation
• Optimises CCSDt'
• Refactors ham module, removes array attribute in Hamiltonian classes
• Adds externally corrected and tailored coupled cluster

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.5.0...v1.6.0

- Python
Published by obackhouse about 1 year ago

ebcc - v1.5.0

What's Changed

• Restructure package into modules
• Add static typing via mypy
• Docstring improvements and now Google format
• Refactor EOM to use Namespace instead of hardcoded doubles
• IP and EA-EOM-RCCSD
• Remove moments
• Documentation now tracks master
• Updates to README
• Generated code is now synced with new boostrap files on bootstrap

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.5...v1.5.0

- Python
Published by obackhouse over 1 year ago

ebcc - v1.4.5

What's Changed

• Adds citation file

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.4...v1.4.5

- Python
Published by obackhouse over 1 year ago

ebcc - v1.4.4

What's Changed

• Adds frozen natural orbitals
• Logging improvements
• Adds optimize=True to einsum fallback
• Removes buggy CCSDt
• Fixes energy for DFT reference

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.3...v1.4.4

- Python
Published by obackhouse over 1 year ago

ebcc - v1.4.3

• Fix for open-shell Brueckner orbital self-consistency
• Fixes for single precision unrestricted density fitting
• Fix for Brueckner self-consistency rotation matrix

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.2...v1.4.3

- Python
Published by obackhouse about 2 years ago

ebcc - v1.4.2

What's Changed

• Fix pyscf.tblis_einsum import

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.1...v1.4.2

- Python
Published by obackhouse about 2 years ago

ebcc - v1.4.1

What's Changed

• Adds ansatzes optimised specifically for density fitting
• Adds single- and mixed-precision support
• Adds CCSDt
• CCSD(T) optimisations

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.4.0...v1.4.1

- Python
Published by obackhouse about 2 years ago

ebcc - v1.4.0

What's Changed

• Improved examples
• Added distinguishable cluster models DCD and DCSD

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.3.1...v1.4.0

- Python
Published by obackhouse over 2 years ago

ebcc - v1.3.1

What's Changed

• Refactoring and cleaning
• Fix erroneous argument in __len__ definition for Namespace

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.3.0...v1.3.1

- Python
Published by obackhouse over 2 years ago

ebcc - v1.3.0

What's Changed

• Adds CCSDt', where the T3 amplitudes have all indices in an active space.
• Fixes the conversion between spin types in cases where there are frozen or active orbitals.
• Changes to the internals of the Ansatz class to improve generalisability.
• Improves the Space interface and internals.

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.2.2...v1.3.0

- Python
Published by obackhouse over 2 years ago

ebcc - v1.2.2

What's Changed

• Change from TestPyPI to PyPI
• Freeze SciPy to <=1.10.0 until dependency bug fixes
• Fix flaky BCCD test

This release triggers the first version published on PyPI.

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.2.1...v1.2.2

- Python
Published by obackhouse over 2 years ago

ebcc - v1.2.1

What's Changed

• Degenerate spin permutation simplifications
• Disable 3.7 tests, add 3.10 and 3.11
• Changes to einsum
• Support for saving and loading calculations

This release also triggers publishing, for now on TestPyPI.

Full Changelog: https://github.com/BoothGroup/ebcc/compare/v1.1.0...v1.2.1

- Python
Published by obackhouse over 2 years ago

ebcc - v1.2.0

What's Changed

• Adds CCD (R, U, G)
• Adds QCISD (R, U, G)
• Adds CCSDTQ (g)
• Adds Brueckner orbital self-consistency
• Optimises CC2, CCSD(T) codes

- Python
Published by obackhouse almost 3 years ago

ebcc - v1.1.0

What's Changed

• Active, inactive and frozen spaces now supported
• Improved ansatz input syntax
• Optimisations to CCSD, CC2 and CC3

- Python
Published by obackhouse about 3 years ago

ebcc - ebcc v1.0.0

Initial release of ebcc.

- Python
Published by obackhouse about 3 years ago