- 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
22.9.1
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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
3.3.6
---------- - Add `py.typed` to properly detect type hints by Andrew-S-Rosen - `snb-run` updates to improve efficiency
---------- - Make oxidation state guessing more efficient. - Update Quantum Espresso and FHI-aims IO functions to work with new (and old) ASE release. - Minor updates to ensure compatibility with recent ``pymatgen`` release. - Allow unrecognised defect names when plotting.
3.3.3
---------- - Add ``verbose`` option to more parsing/plotting functions for better control of output detail. - Improve effiency & robustness of oxidation state handling. - Miscellaneous efficiency (e.g. memory reduction) and robustness updates. - Improved GitHub Actions test efficiency.