Max Veit
Max Veit
Dear bananenpampe, Thanks for reporting! There are many factors that influence the speed of kernel computation (in librascal and elsewhere), so it would help to have more information on what...
> I fully disagree. There is more here than portability, i.e. possible memory corruption bugs as demonstrated above. > > Also this creates a very bad user experience, where the...
(BTW for json-formatted reference configurations it's even easier to add a comment field. Just add a new entry labelled "comment" and all our readers should ignore it.)
The `methane.{xyz,json}` were from me (surprise, surprise); I think they were just the ASE G2-database structures, but I'll have to check. I think I also added the diamond, moissanite, and...
They are very much related in my opinion -- in principle, there's no point in defining a cell if your system is non-periodic. The only reason _we_ need a cell...
Sorry, what hacky solution?
The segmentation fault probably comes from #400 (or something closely related) after `get_subset()`, which does no bounds checking, passes through an empty selection.
For `global_species` to work, I think you also have to set `expansion_by_species_method="user defined"` in the hypers. Is that what you meant by the comment in your example?
Ok, this is now implemented in `bugfix/soap_global_species`. Let me know if you want to add tests as well; I think that could be a good idea.
This is indeed closer to what I was thinking - document in proper LaTeX close to the code, and have it compile to nice, pretty equations for the documentation. Although...