Set C++17 for latest pytorch versions. Add flags for CUDA 12 and 11.8 #641
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RaulPPelaez
requested review from
yueyericardo,
IgnacioJPickering and
farhadrgh
as code owners
yueyericardo
approved these changes
Nov 14, 2023
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| pytorch_version = version.parse(torch.__version__) | ||
| cxx_args = ['-std=c++17'] if pytorch_version >= version.parse("2.1.0") else ['-std=c++14'] |
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Updated to make it more robust to compare version. Using string to compare may not give correct result in rare cases
For example
>>> version.parse("2.10.0") >= version.parse("2.2.0")
True
>>> "2.10.0" >= "2.2.0"
False
|
Just FYI, we're planning to migrate all our internal code and update TorchANI to version 2.0 soon. We will do our best to ensure compatibility with the OpenMM ecosystem. We could discuss this further in the future. |
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I updated setup.py to add cuda archs for latests versions.
Also added c++17 when compiling with pytorch>= 2.1.
I removed the logic to download cub, it is bundled with CUDA via thrust since some versions ago.
I used this PR as a patch here for the conda-forge feedstock here conda-forge/torchani-feedstock#24