Marvin Friede

I agree with all suggestions. We would gladly accept a PR.

I cannot reproduce this behavior. I created a fresh conda environment with ase and dftd4-python. I tried installing both with conda and pip. I always get an energy of -21.657254157626973....

Are you using Python 3.12? This has not precompiled binaries yet. Not sure about debugging tools. Debugging a package with a C/Fortran backend is not straightforward. You could check if...

> So the issue appears only when I am using a Jupyter notebook. Really not sure why but this is strange behaviour.. any ideas? Is it reproducible with the jupyter...

Is this still an issue considering we have a standalone C++ implementation?

> I'm specifically looking for Uranium (92) . Does this version include D4 for Uranium? Unfortunately not. (The program will now also throw an error if unsupported elements are found...

Our (final) extension is now published: [10.1039/D4CP01514B](https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01514b). Available elements: - D3: 1-103, 112-118 (s-dftd3 v1.1.0, tad-dftd3) - D4: 1-103, 112-118 (dftd4 v3.7.0, ORCA 6, tad-dftd4)

> 1 - If I want to use it with VASP, do I need to recompile VASP after updating the dftd4 v3.7.0? I already have a VASP compiled with dftd4...

For [D3](https://github.com/dftd3/simple-dftd3) and [EEQ](https://github.com/grimme-lab/multicharge), we have library implementations with much better code quality. Correspondingly, I am fairly certain that the parallelization is also much better. In the long-term, we plan...

I agree that this should be removed. However, I could not figure out, where this is even coming from. Do you have any idea? I built the package with Intel...