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v0.5.0 (2022.05.30)

Enhancements

  • users can now apply their own unique keyword modifiers to Incars -- such as how we allow "__per_atom" or "__smart_ismear" tags on Incar settings. This change involved refactoring how keyword_modifiers are implemented for the vasp.inputs.Incar class. Rather than static methods attached to the base class, modifiers are now dynamically applied using the add_keyword_modifier classmethod.
  • large update of calculators.vasp.tasks module where many new presets are reimplemented from pymatgen.io.vasp.sets. This includes robust unit testing to confirm that generated inputs match between simmate and pymatgen (see #157 for a list of presets)

Fixes

  • catch error with vasp freezing when Brmix handler switches to kerker mixing (@becca9835, #159)
  • fix spelling typos in keyword_modifiers (@laurenmm, #165)
  • update CI to test all OSs and pin pytest<7.1 as temporary fix for #162