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joegilkes avatar joegilkes commented on August 17, 2024

Of the two above methods:

  • The former clutters the directory tree more, but does provide a written reference for the original inert species should they be changed within the exploration parameters. This could produce a warning if changed.
  • The latter can't do this, so can't guarantee that SpeciesData ordering will not be changed if e.g. multiple inert species were originally defined and then only a single inert species is defined upon a restart.

For the sake of maintaining SpeciesData safety, it'd probably be better to go for the former.

from kinetica.jl.

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