Nick Papior
Nick Papior
Now pbc usage has been moved across the code base (I hope everything is managed). I have added a setter for pbc to enable fast setting pbc. It will silently...
I tried to do: ``` run: npm install ... ; bash script.sh ``` to no avail, I also did: ``` run: | npm install bash script.sh ``` which also failed....
**Describe the feature** Currently the overlap matrix is associated with some matrices through an extra dimension. However, this turns out to be relatively problematic down the road when we want...
Hi both, I have now created a utility which reads in `TS.ChemPots` and `TS.Contour.*` and then creates the required contours. E.g. it could be useful for you when running open...
The `random_density` could be improved slightly Here are some general thoughts that may be helpful for you when reconsidering what to do: - It is a little annoying that the...
I have some general remarks on the implementation of your SCF model I know it is a development code, so please see these as comments and not as criticism ;)...
I think it is vital that benchmarks are realistic. Using fixed size arrays is not realistic in my opinion. This PR does many things: - benchmarks should not rely on...
**Describe the feature** It would be nice if one could deterministically *merge* two atoms/orbitals etc. in a consistent way. The usecase would be when a users has a simple geometry,...