Lenz Fiedler

In GitLab by @RandomDefaultUser on Feb 2, 2021, 10:34 changed the description *By Fiedler, Lenz (FWU) - 146409 on 2021-02-02T10:34:53 (imported from GitLab)*

I will address this issue in https://github.com/mala-project/mala/pull/648. My suggestion is to make the list more flexible and be applied verbatim, so you have fine granular control over the activation layers....

As for the `path` inconsistency I totally agree, that was just human oversight. I added a fix in this small bugfix PR here #579 The second inconsistency is sort of...

Yeah, I see your point, and would generally tend to agree. Since there currently is no real user base for our ASE calculator, I don't think it hurts to rename...

# TL;DR I think `f2py` has changed from the version other users were using. Compiling with your compiler is fine, compiling with the compile flags is fine, the problems only...

Good to know that it is not only a MALA specific thing and indeed just an update in the entire toolchain. I guess we will fix this issue by upgrading...

PR #563 implements this for LAMMPS, only QE left to go.

Closed by #595

Hi @timcallow I believe the original reason to take exactly 1/nth is that the shuffling is realized via numpy memmaps. Here, we don't load all the snapshots into memory because...

I created a PR to address this issue, please have a look at let me know if it is sufficient.