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eahenle avatar eahenle commented on August 17, 2024

We don't include anything like :VOID in the mass list, because some people call it that, others call it :X, still others might call it :None, etc. The user should set whichever one of these they intend to use by adding it to the (exported, global) rc dictionary before calling Molecule:

rc[:atomic_masses][:VOID] = 0.

from porousmaterials.jl.

qlx17 avatar qlx17 commented on August 17, 2024

Thanks for your explanation. That is a more general way to add custom atomic masses. Perhaps this should be documented in the molecules chapter of the documentation?

from porousmaterials.jl.

eahenle avatar eahenle commented on August 17, 2024

Yes, that is a very good idea.

from porousmaterials.jl.

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