nec4

@peastman : @brookehus gave a good summary. For our systems and CG mapping choices, we found that using Tanh() as an activation function in place of (shifted) Softplus() resulted in...

Of course - I will take a look. I'll let you guys know if there is any outstanding issue with our purposes with regard to the API. I will probably...

Hello! - from what I see, the only differences from whats in #18 and our code is the fact that we currently don't use neighbor cutoffs in our models (although...

@peastman: For the cutoff, we just never needed it/used it - I don't think that the current implementation including it is necessarily a problem (though I have not tried it...

@peastman: I think so too! Let us know if there is anymore information we can provide.

Thanks for the response! Of course, it was just something I noticed that happened rarely in a vacuum simulation :) . I will check out those LAMMPS options.

Hello, I am also experiencing this exact issue with Intel Max1100 using the FP32 example from the official documentation (https://intel.github.io/intel-extension-for-pytorch/xpu/latest/tutorials/examples.html#complete-float32-example) using torch version `2.0.1a0+cxx11.abi` and intel for pytorch version `2.0.120+xpu`....

Of course: here is the output: ``` Collecting environment information... PyTorch version: 2.0.1a0+cxx11.abi PyTorch CXX11 ABI: Yes IPEX version: 2.0.120+xpu IPEX commit: aa0a2a4dc Build type: Release OS: Rocky Linux 8.8...

Is there any update on this issue?

Hello - we have had a chance to update our drivers and I can confirm that the 2.1.10+xpu with basekit 2024.0 works. Thanks! However, it seems that only the pip...