v22.10.1

Main changes:

• Updated defect name handling to work for all conventions
• More robust snb-generate and plotting behaviour
• Add CLI summary GIF to docs and README
• Updated snb-run behaviour to catch high-energies and forces error to improve efficiency
• Many miscellaneous tests and fixes
• Docs updates

v22.9.3

Main changes:

• Fonts now included in package_data so can be installed with pip from PyPI
• Refactoring distortion_plots plot saving to saving to defect directories, and preventing overwriting of previous plots
• Miscellaneous tests and fixes
• Add summary GIF to docs and README
• Handling for partial oxidation state input
• Setting EDIFFG = -0.01 and local_rattle = False as default

v22.9.2

Main changes:

• Update CLI commands (snb-parse, analyse, plot and groundstate can all now be run with no arguments within a defect folder)
• Update custom font
• Update groundstate() tests
• Update plotting

v22.9.1

Main changes:

• Test for pip install
• Automatic release and upload to pypi
• Add ShakeNBreak custom font, and automatise its installation
• Update ShakeNBreak default INCAR for VASP relaxations
• Formatting

v1.0.1

Main changes:

• Update pymatgen version to v2022.7.25, while refactoring to be compatible with v2022.8.23 takes place.
• Docs formatting

v1.0.0

Release with final module architecture of the code.

Main changes from release v0.1:

• Refactoring of input.apply_shakenbreak() function to a class input.Distortions, which has now methods to write input files for all supported codes (VASP, FHI-aims, CP2K, Quantum Espresso & CASTEP)
• CLI functionality
• Tailed-off rattle set to default rattle (instead of full rattle)
• Add docs and update README

v0.1

First release with (expected) final module architecture of the code. Full functionality present, bar CLI and I/O to codes other than VASP.

v0.0

Original version of the package. Saving for provenance now, so users with scripts based on the original version can redownload if needs be (as when develop is merged the entire package structure will have changed).