fixes #260 #272
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fixes #260 #272
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YutackPark
approved these changes
Jan 19, 2026
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Fixes #260
D3Calculatorcompile issue: CUDA architecture detection and environment setup:sevenn/calculator.pyto dynamically detect the GPU's CUDA architecture usingtorch.cuda.get_device_capability()whenTORCH_CUDA_ARCH_LISTis absent. IfTORCH_CUDA_ARCH_LISTis set but does not match the detected CUDA architecture version, it warns the user if there is a mismatch or missing configuration.LAMMPS patch script error handling:
sevenn/pair_e3gnn/patch_lammps.shto no longer exit with an error when theflashTP_soshared object is missing or invalid. Instead, it logs a message and continues.