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PawseySC / pawsey-spack-config

Automated deployment system for the scientific software stack in use at Pawsey
BSD 3-Clause "New" or "Revised" License
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Spack recipe for ROCm version of NAMD package #203

Closed ilkhomab closed 1 year ago

ilkhomab commented 1 year ago

Spack recipe for ROCm version of NAMD package (namdhip)

dipietrantonio commented 1 year ago

EDIT: done myself, see commits below. @ilkhomab can you please add the line

-  namd@2.15a2+rocm amdgpu_target=gfx90a  ^charmpp@7.0.0 backend=mpi ^ncurses@6.3+symlinks

to systems/setonix/environments/apps/spack.yaml ?

We also need to add a line above this https://github.com/PawseySC/pawsey-spack-config/blob/1749df1058f74f393a786e7147079282547e0a84/systems/setonix/configs/spackuser/modules.yaml#L128

so to have 

"namd +rocm": 'applications/{name}-amd-gfx90a/{version}'
namd: 'applications/{name}/{version}'