Multiple problems when running CPU version

[AnotherGitUser1]

Hello,

I recently installed the CPU version of Finetuna according to the README on our local servers and ran into a series of issues.

First error was in pymatgen. The error said that yaml.safe_load() had been removed. I edited the local_env.py of pymatgen to fit the new format.

Next I got the OSError: libc10_cuda.so, no such file or directory.
Apparently, this is a .so from PyTorch which hadn't been installed. I edited the _ops.py in the ctypes library to manually load these .so files which I got from the GPU version of the Finetuna. I wondered if these .so files are even necessary for the CPU version. Since I am not running a CUDA device these files should be redundant, right?

After that a python script in the ocpmodels directory was missing. I took a look at the OCP20 repository and they merged to trainer files into one which led to the error. I edited the imports to the merged file.

Now I am stuck at an error which I have no idea on how to solve.

File "/.../mambaforge_install/envs/finetuna/lib/python3.9/site-packages/llvmlite/binding/targets.py", line 201, in from_triple
raise RuntimeError(str(outerr))
RuntimeError: No available targets are compatible with triple "x86_64-unknown-linux-gnu"

My research on the error message was not too helpful so far. I hope that maybe another user has run into this problem or someone with more experience with llvmlite can help me to understand the problem.

I also made an environment for the GPU version and except for the YAML issue it started without issues (and the crashed as expected since I don't have a CUDA device to run the program on).

Is there maybe a more up to date version of the CPU environment? Especially the YAML and OCP20 issue seem to come from changes in other libraries that negatively affect Finetunas functionality.

Thank you in advance!