Qiang Zhu

Yes, I know. Can I using it with Kent? I tried it. But this is not very obvious. To be more specific, optim.jl needs to know the following to optimize...

I am not really sure about you request. If you are truly interested in this function, we can set a video meeting to discuss it.

It looks like that you are using python3.10. Numba guys are working on the fix of python3.10 and new numpy version. I think it would be easier to just keep...

``` pip install llvmlite --ignore installed ``` and then ``` pip install pyxtal ``` You may interested in the following link: https://github.com/NVIDIA/NeMo/issues/841

Have completed the function. Next is to derive the energy correctly. Now we cannot compute the Hydrogen bonds.

Violation occurred on line 60 in file /home/conda/feedstock_root/build_artifacts/rdkit_1635252119815/work/Code/GraphMol/Conformer.cpp Failed Expression: dp_mol->getNumAtoms() == d_positions.size()

@sgbaird This is different from what you are trying to do. But it may get to merge at some point. https://nbviewer.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/05-crystal-packing.ipynb

Here is another mysterious bug that is related to mpi version. [bug2-relax.zip](https://github.com/dftbplus/dftbplus/files/9355011/bug2-relax.zip) In the attached example (a trial geometry relaxation with 10 steps), if I run the simulation with 24...

@aradi Hi, I like the first option if it is not too hard to implement.

@aradi Sorry for long time silence. I think this bug is still there. It seems to be a common problem for many systems. I have installed the following via mamba...