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More portable and reproducible build #8

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8 of 12 tasks
Tracked by #5
joshkamm opened this issue Oct 3, 2024 · 0 comments
Open
8 of 12 tasks
Tracked by #5

More portable and reproducible build #8

joshkamm opened this issue Oct 3, 2024 · 0 comments
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@joshkamm
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joshkamm commented Oct 3, 2024

I'm trying out pixi to try and make the build process no longer rely on custom linux modules and shell scripts that are unique to our HPC cluster environment.

  • Get tasks working for the current build system (with the nvidia module already loaded if necessary) and commit that first to make it easier to test with the current system
  • Replace env.set.local0 with pixi tasks except for loading nvidia-sdk module
  • Replace nvidia-sdk module in pixi task
  • Keep athena compilers working with pixi installed compilers
  • Add openmpi
  • Try pixi verbose option
  • Remove extraneous environmental variables
  • Get srun command without module load
  • Swap globally installed nvc++ for nvcc, then pixi installed nvcc using CXX
  • Remove prepended environmental variables to fall back to conda installed libraries to see if pixi can build SlaterGPU on top of its conda dependencies
  • Test whether you can write to a variable and use it all under the env section in pixi.toml for a task
  • Deal with libcint dependency being hardcoded to a prebuilt filepath on our HPC -> look into rattler-build and or pixi build as a way to build libcint automatically
@joshkamm joshkamm self-assigned this Oct 3, 2024
@joshkamm joshkamm changed the title More robust and reproducible build More portable and reproducible build Oct 3, 2024
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