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Since version 20.15 packmol supports packing with periodic boundary conditions:
https://github.com/m3g/packmol/releases/tag/v20.15.0
After checking for the newest packmol version installed it incooporates these changes into the packing.
I have not found contributor guidelines, so I was unable to run any linting
Happy to do so if someone could kindly show me how.
I have not found tests that test the packmol utility, so all I could do was to run a few test locally.
I was unable to run the packmol-example from the ipsuite getting-started page:
I receive as an error message:
I was able to make it run, defining atoms myself:
For such a small system, and the default tolerances you have set, packmol does not converge, instead maybe one could choose simply a larger number of atoms (converges):