Michael F. Herbst
Michael F. Herbst
I'm starting to collect these ideas at https://github.com/mfherbst/AtomIO.jl/issues. Feel free to add more packages if you know them.
Sorry, only got to catch up on github pings right now. I'll try to give my input on the points raised in a structured way. (1) Where should these functions...
Wow this sounds great! Thanks @chemicalfiend for getting started on this.
> I'm wondering if we should just dispatch display to show by default. Is there any foreseeable issue with that approach? Don't know the details, but I recall that the...
It turned out that keeping the species type parameter made the implementation of an AtomView very hard, so #34 will drop this type parameter, leaving only the dimensionality as type...
Sounds like a good quick solution to get a solid behaviour. One edge case I can think of where one should think a second of the desired behaviour is the...
Btw for testing equality in tests there is also the AtomsBaseTesting package with some utilities.
I'll close this due to the merged PR. Feel free to reopen if needed.
Hmm. I see your point, but I would advise a bit caution, because this could open up the scene towards a whole zoo of potential methods (what about angles, dihedrals,...
I think if you have PBC and you add an absolute coordinate that is "larger than the border" it should always wrap. That is the point as @eahenle has described...