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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
4 stars 9 forks source link

Adds support for LAMMPS GPU. #223

Closed dipietrantonio closed 9 months ago

dipietrantonio commented 1 year ago

This commit adds LAMMPS for GPU support. Unfortunately, I had to comment out all but the most recent versions in the recipe otherwise Spack would return weird version conflicts. At the moment, we can use the recipe in the spack user space to install LAMMPS GPU systemwide without altering the recipe for all users.

I would advice to merge this pull request AFTER migrating to spack 0.20+ when we only need to merge the spec.

dipietrantonio commented 1 year ago

@ddeeptimahanti please be aware of this draft PR. Are there any plans to migrate to Spack 0.20 yet?

ddeeptimahanti commented 1 year ago

@ddeeptimahanti please be aware of this draft PR. Are there any plans to migrate to Spack 0.20 yet?

that's the plan @dipietrantonio . @ilkhomab and I had a look at testing spack 0.20 but Joey's compute nodes were down last week. We will be testing it later this week - will keep you updated.