Christoph Ortner

2019 wasn't the time, but now it is. With Chainrules we can now do a huge amount. But we need to think about how it will interact with ACE, the...

I am narrowing down why I couldn’t get this idea (which I insist is the right way) to work. Basically, when the cell is too far from equilibrium then moderate...

+1 same problem. ``` (base) Fuji-2:math405 ortner$ jupyter notebook --version 6.0.3 (base) Fuji-2:math405 ortner$ nbgrader --version /Users/ortner/anaconda3/lib/python3.7/site-packages/setuptools/distutils_patch.py:26: UserWarning: Distutils was imported before Setuptools. This usage is discouraged and may exhibit...

- This PR is to move the NeighbourList.jl registration from a "persona" registry to the General registry, hence the gaps in the version numbers. - Regarding the upper version bound...

@vchuravy and @dallasfoster -- I'm sorry to ping you here. But I think this was an important step to getting everybody to start coordinating on the neighbourlist interface as we...

see #71009

The MolSim registry allows us to tag versions of packages that are not suitable for general use. I don't mind tagging ASE, JuLIP and NeighbourLists in the General registry again...

@jameskermode - you are using General, can you advise what the best approach is?

TBH - I think I'm really the only one using MolSim so I'm tempted to move ASE, JuLIP to General and all the ACE stuff into a new ACE registry,...

Looking at the code, it seems the work array might be the issue. For the record, here is a temporary work-around. ```julia let xdat = range(0, 1, length=100) spl =...