libAtoms / testing-framework

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more point defect tests #4

Closed bernstei closed 3 years ago

bernstei commented 3 years ago

Add antisite defects, and code that automatically finds plausible interstitial defects and creates them, preferably in a way that eliminates symmetry-equivalent configurations similarly to the vacancies.

[Note: created mostly as a reminder to finish putting together the corresponding PR. PR will be created once code is ready for public viewing]

Planned for PR to also close #1