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materialsproject / pymatgen-analysis-defects

Defect analysis modules for pymatgen
https://materialsproject.github.io/pymatgen-analysis-defects
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Vacancy naming convention #29

Closed kavanase closed 2 years ago

kavanase commented 2 years ago

Hi! @utf and I were discussing the naming convention for defects (and defect calculation folders), and were thinking that Va in Va_X for vacancies looks like an element symbol. Using something different, like v_X may be slightly more intuitive and easier to pick distinguish when e.g. looking at a list of defects / defect folders (where X_i, X_Y and v_X are easier to pick out, as interstitials, substitutions and vacancies).

An added point would be that v_X would correspond to the conventional Kroger-Vink notation, as the names for interstitials and substitutions already do here: https://en.wikipedia.org/wiki/Kr%C3%B6ger%E2%80%93Vink_notation

jmmshn commented 2 years ago

Yeah that makes sense! I'll fix it in the next release.

@utf and I were discussing the naming convention for defects (and defect calculation folders), I don't think folder names are used in any real sense in the code so the only thing that needs changing is here: https://github.com/materialsproject/pymatgen-analysis-defects/blob/215e1bc1a590731ef67f22916d71636cc2e835c7/pymatgen/analysis/defects/core.py#L214