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Update CI versions #122

Merged
merged 15 commits into from
Jan 30, 2025
Merged

Update CI versions #122

merged 15 commits into from
Jan 30, 2025

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peastman
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We were running CI against very old versions of Python, CUDA, and PyTorch. This updates it.

@peastman
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Both of the CUDA builds run out of disk space trying to install everything. I copied over the code we use with OpenMM-Torch to try to free up space, but it isn't enough.

Only the no-CUDA build manages to complete, but it gets a lot of test failures. They all seem to be problems with compiling TorchANI, variations on

RuntimeError: Could not cast attribute '_species_to_tensor' to type __torch__.torchani.utils.ChemicalSymbolsToInts (of Python compilation unit at: 0x55b61d384a30): Could not cast attribute 'rev_species' to type Dict[Tensor, int]: Unable to cast H to Tensor

@peastman
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I have it to the point where the CUDA 11 build passes, and the CUDA 12 build successfully compiles, but tests fail when trying to compile TorchANI. I'm going to merge this and debug that problem in a separate PR.

@peastman peastman merged commit 6c1fcf8 into master Jan 30, 2025
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@peastman peastman deleted the ci branch January 30, 2025 21:33
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