Olexandr Isayev

Hey, @bannanc thanks for giving ANI a try:) Two things. 1. It seems that recent changes in ASE broke the compatibility with our interface:/ We will check it out, but...

@zubatyuk feel free to edit/modify interface code and PR!

Hey, @moskalenko it should work with CUDA 9.1/9.2 without any troubles. We are routinely run code with 9.1. We will update next potential with the latest CUDA release too.

Looks good to me:)

Dear Teruo: Thanks for reporting that. CUDA 9 is way too old for RTX 3080. Could you please try CUDA10/Python 3.6 branch: https://github.com/isayev/ASE_ANI/tree/centos_cuda10_py36 If not, we probably need to update...

Hey @MiracAydin1, this code is now legacy, as it was customarily compiled for specific CUDA and Nvidia architectures. I strongly encourage you to use TorchANI [https://github.com/aiqm/torchani](https://github.com/aiqm/torchani) instead.

This is most likely issue with some PATH and libs, I had similar problems... Is it on storm? CC @Jussmith01

Please check if you set proper environment variables. Have a look at examples in `bashrc_example.sh` and `env.sh`

@icamps there are two separate errors. First "file not found" because in example `ani_quicktest.py` we use a relative path. Go to "~/bin/ASE_ANI/" and execute `python3 examples/ani_quicktest.py` one more time. Second,...

1. No everything in python3.6! 2. Yes, you are missing liomp5, check if you have Intel MKL, or any other custom BLAS library installed. Often the problem is that your...