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Release 0.1.1: GRACE-1L above 33 million atoms on GPUs, macOS fixes, LAMMPS guide, benchmarks - #10
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…LAMMPS guide, benchmarks - NVIDIA and AMD GPUs: GRACE-1L with 2^25 atoms or more stopped the process; it now runs up to the GPU memory. - The PyPI page of grace-runtime shows the README. - macOS: the torchsim extra installs no PyPI torch (two OpenMP runtimes abort); install PyTorch from conda-forge. grace-runtime info says that the GPU modules are Linux-only. - Documentation: LAMMPS guide (CPU, NVIDIA, AMD, LUMI; first input with the extrapolation grade), Windows through WSL2, GCC 12 or newer, benchmarks. - Release-gate scripts: the wheel policy check reads auditwheel's JSON. See CHANGELOG.md.
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Release 0.1.1 of grace-runtime, grace-runtime-cuda12 and grace-runtime-rocm6: the public files of tag 0.1.1, as one commit.
torchsimextra installs no PyPI torch; install PyTorch from conda-forge.grace-runtime infosays that the GPU modules are Linux-only.See CHANGELOG.md. Please merge with Rebase and merge.