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electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
125 stars 40 forks source link

python updates #976

Closed simonpintarelli closed 4 months ago

simonpintarelli commented 6 months ago
toxa81 commented 5 months ago

@simonpintarelli please have a look at the comment about has_augmented_atom(). Otherwise it's good to go

simonpintarelli commented 5 months ago

@toxa81 which comment?