Max Veit

Ok, so we write the equations in the doc comment (the one at the beginning of the function that starts with `/**`), so that we see them both in the...

Related: #115 #179 #213 Might be a good idea to do a bisection to see when this was introduced, because I'm pretty sure these tests were working with a larger...

Right now we're thinking of three notebooks: - [ ] Update and document `MLIP_example.ipynb` (see #314 ) - [ ] Running with i-PI (and eventually LAMMPS) - [ ] Optimizing...

Interesting, that's what actually allocates the memory for the SOAP power spectrum (and gradients IIRC). Are you sure you're correctly accounting for the memory required by the features?

If you're sure, then this could point to a bug in the allocation routines (allocating too much memory...?)

Hmm, do you have a way of getting info on the size of the gradients entries themselves? There might be some complications with species cross terms that could have you...

The easy way to check this would be to try a single-species system, where you have no species cross terms, and see if your estimate is more accurate.

Ok, this is starting to make me suspicious of this function: https://github.com/cosmo-epfl/librascal/blob/41896982bd0a64945f0609ada6fa6e12ef79baf0/src/rascal/representations/calculator_spherical_invariants.hh#L588-L593 Does the extra memory usage (when including normalization) only happen when computing gradients? And it's only for SOAP...

Just chiming in to say `wigxjpf` should _not_ be required for the basic SOAP power spectrum. Maybe we want a way to compile without it, e.g. separate out the power-spectrum...

The terminology of 'active points' is also gaining currency FWIW. But personally I don't see a problem with calling them sparse points. The linear-algebra sense of 'sparsity' is a very...