2.0.0

• Major overhaul to rebase onto the new pymatgen defects code (>v2022.7.25).
• Add documentation (https://doped.readthedocs.io/en/latest)
• Add DefectsGenerator class with major upgrade in functionality.
• Add DefectsSet classes in vasp.py

1.1.2

• Cap numpy to 1.23 to avoid pymatgen dependency issues.
• Update example workbook to use recommended CubicSupercellTransformation
• Add/remove some TODOs

1.1.1

• doped now installable from conda-forge! 🎉
• Major overhaul of primary parsing workflow (in defect_entry_from_paths()):
  • Automatic charge-state determination (throwing warning when user specification doesn't match auto-determined)
  • Automatic charge correction determination and application
  • Improved error handling and more informative warning messages
• Add test_defectsmaker.py, test_corrections.py and test_analysis.py -> significantly improve test coverage
• Add _convert_dielectric_to_tensor() function to be more flexible to user input
• Remove old unsupported/deprecated code.
• Add check and warning if multiple output files (vasprun.xml/OUTCAR/LOCPOT) present in bulk/defect directory.
• Minor bug fixes, formatting, docstrings improvement, the usual
• Add and remove TODOs

1.0.9

• Start keeping a CHANGELOG
• README updates to give step-by-step instructions on setting up MP API key, POTCARs for pymatgen and virtual conda environments for doped and ShakeNBreak
• Major overhaul of vasp_input functions setup to be far more streamlined and customisable.
• Major overhaul of chemical_potentials code; now with improved algorithm for selecting potential competing phases
• Update of example notebooks
• Add tests for parsing calculations, chemical_potentials and vasp_input
• Add GH Actions workflows (for tests, GH releases and pypi packaging)
• Adopt recommended versioning convention based on dates
• General tidy up, docstring padding, formatting and TODO addition/removal
• Ensure all inputs/outputs are JSONable, now recommending this for better forward/backward compatibility
• Refactor dope_stuff to plotting and analysis to be more clear and PROfessional, yo
• Refactor from hard-coded defaults / slightly-less-human-readable json files to yaml files with default settings.
• Refactor defectsmaker output, more efficient, cleaner and informative

1.0.8

• Start keeping a CHANGELOG
• README updates to give step-by-step instructions on setting up MP API key, POTCARs for pymatgen and virtual conda environments for doped and ShakeNBreak
• Major overhaul of vasp_input functions setup to be far more streamlined and customisable.
• Major overhaul of chemical_potentials code; now with improved algorithm for selecting potential competing phases
• Update of example notebooks
• Add tests for parsing calculations, chemical_potentials and vasp_input
• Add GH Actions workflows (for tests, GH releases and pypi packaging)
• Adopt recommended versioning convention based on dates
• General tidy up, docstring padding, formatting and TODO addition/removal
• Ensure all inputs/outputs are JSONable, now recommending this for better forward/backward compatibility
• Refactor dope_stuff to plotting and analysis to be more clear and PROfessional, yo
• Refactor from hard-coded defaults / slightly-less-human-readable json files to yaml files with default settings.
• Refactor defectsmaker output, more efficient, cleaner and informative