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zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
181 stars 58 forks source link

Implement a generalized tagging of atomic groups #67

Closed zerothi closed 6 years ago

zerothi commented 6 years ago

Named atomic groups could be useful for several use-cases:

zerothi commented 6 years ago

I have a local implementation, but I am not convinced how it should be added, i.e. should it be subclassed or an internal data structure...