Michele Ceriotti
Michele Ceriotti
Uhm... I find puzzling that this is only triggered if you output the extras files -- I don't see how that should relate to the sockets side of the story....
Hi @grhawk, I could reproduce this and I think that @heindelj is right, this is not ulimit-related. I don't understand why this gets only triggered when printing extras though -...
Something that would be hyper-useful and perhaps it's not too hard to implement is to be able to specify a range of beads in the trajectory outputs. I mean, you...
@Ondrej and @Thomas have done that path juggling modification so I am not 100% of the implications. I'd wait for them to comment. On 29 January 2016 at 16:57, Mariana...
I don't know what's going on with the MacOS unit tests, looks like a CI issue perhaps?
Thanks. I have rebased on master, and fixed (hopefully) the whitespace issues.
> @ceriottm Hi Michele - thanks for the additional context. If you are convinced this current PR is working as you expect for your typical i-PI use cases, then I...
I noticed the branch before seeing the PR and was wondering what this was. I think that _transformer_ has too much baggage in ML to use it as a class...
I think ideally we should take some hint from equistore. You can have e.g. labels that go "center_species" "species_neighbors_1", etc, and then match the samples or keys from a neighbor...
What I meant is that in practice one will have a list of pair potentials, and they will have to be evaluated for a list of pairs. It would make...