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| Name | AMD GPU Acceleration | Module on Setonix |
|---|---|---|
| Amber | Yes | |
| Gromacs | Yes | |
| LAMMPS | Yes | |
| NAMD | Yes | |
| NekRS | Yes | |
| PyTorch | Yes | |
| ROMS | No | |
| Tensorflow | Yes, but Python packages are missing in the container. | |
| VASP | Porting in progress, no ETA |
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