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spack / spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
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Amber: adding Amber22 and AmberTools23 ? #40526

Open gabrielctn opened 1 year ago

gabrielctn commented 1 year ago

Is somebody currently trying to add Amber22 and AmberTools23 ? AmberTools23 is now free for non-commercial use so particularly interesting now.

However, the compilation system changed and now uses cmake (run_cmake script).

luigi-calori commented 11 months ago

I' ve tried to set up a recipe for amber 22, cmake based, is rough and need to be cleaned, built only on intel+Nvidia cluster, did not undergo to proper testing should use external spack based components see #41011