Christoph Ortner
Christoph Ortner
I suggest that > Make AtomsView business an extension module depends on how we decide to evolve AtomsBase in the next few months.
Thanks for the reaction. I look forward to hearing more. I'll try to follow the zulip discussion.
If I saw it correctly on Zulip, at least there doesn't seem to be opposition to this? Let me know if I should proceed with a PR sometime over the...
ChemicalSpecies was intended as a more "rigorous" replacement of a simple Symbol from 0.3. More generally, there are now a lot of very similar functions in AtomsBase that maybe need...
Teemu's suggestions sound good. Some variation of those should be ok. In general, I am nervous about introducing a second species type. But I'm equally nervous about the complexity of...
CC @tjjarvinen
How would you use the lu factorisation if back-substitution is not implemented? I would also be extremely grateful if the full Metal linear algebra suite (small as it is) could...
Thanks. There is no urgency, maybe we can leave it open for a while to see if anybody else is interested as well.
[unblock] PME is not one method but a large family of methods that are generic to molecular simulation. I therefore think the package name is too generic and should be...
[unblock] That sounds like it is your personal research code. Why even register it?