Asif_em2r

I am using WSL ubuntu in windows 10 So I am using python 3.10 inside a conda environment. About mat_discover I just install using the pip install mat_discover-2.0.1 version Okay,...

Hello @sgbaird so I tried running on Google Colab and there was no error but when I run on my local WSL ubuntu machine it gives this LLVM error. I...

Hallo @sgbaird, so I tried now and it is working perfectly. Thanks for pointing out. Numba was causing de probleem. Dank u.

> I have Name: numba Version: 0.57.0 Summary: compiling Python code using LLVM Home-page: https://numba.pydata.org Author: Author-email: License: BSD Location: /home/******/miniconda3/lib/python3.10/site-packages Requires: llvmlite, numpy Required-by: chem_wasserstein, dist_matrix, ElM2D, ElMD, gridrdf,...

Hello, so running on Google colab there is now new error: 

Hello , Thank you for your email. Yes I did that and then this warning appear and I checked the timings and observe its performance is lower. this is my...

If i run the example script then there is no warning. Its type is: Atoms(symbols='OC3H8', pbc=False), ,. SO positions and cell has type Class numpy arrays. Now using the read_vasp()...

Hello Coro, I want to say I get rid of this warning by changing the source code. In the torch_dftd3_calculator.py module I changed def _preprocess_atoms(self, atoms: Atoms) -> Dict[str, Optional[Tensor]]:...

So I checked and it is atoms.get_cell() that has the list of numpy.ndarrays. For others it is fine.