Michele Ceriotti

Would it make sense to have a non-null "global_species" automatically set "user_defined" expansion_by_species_method? On Thu, 6 May 2021 at 18:15, Max Veit ***@***.***> wrote: > For global_species to work, I...

@venkatkapil24 and @OndrejMarsalek can you also look into this? seems another quick merger

I'd like to see a proof of principle, although I am not sure how this could be done without having a full-fledged implementation of the idea. Could you try say...

@OndrejMarsalek any progress on this front? Also, in the mean time I have created and used this InputDictionary thing that perhaps can be used -- or that largely removes the...

Ok I thought a bit more and I think I recall better what the issue was. 1. these are some algorithms for rank-1 updates http://doi.org/10.1137/S089547989223924X and http://doi.org/10.1007/BF01396012 - you can...

Agree to remove patches for cp2k and lammps. On 21 June 2015 at 23:08, Ondrej Marsalek [email protected] wrote: > This brings up another issue, again possibly for later. The distribution...

OK, in an effort to clean up archeological issues, @grhawk will remove all the patches files (that probably do not work anymore with recent versions of the codes, anyway). Re...

Wow, that's impressive. Leak somewhere? On Fri, 16 Apr 2021 at 17:13, Guillaume Fraux ***@***.***> wrote: > Here is a simpler standalone example (without kernels), reading from the > file...

What are the scenarios in which it would risk name-clashing with std::pow? If rename is needed to avoid this, I would favor something like ipow or int_pow, since the function...

use --kernel fastavg. rematch has to do a ton of calculations.if you really need rematch (which tends to be better to disambiguate similar structures) you should make sure that you...