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ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
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Refactored into library and MD bin. #31

Closed frobnitzem closed 4 years ago

frobnitzem commented 4 years ago

I'm trying to create a Monte Carlo program from this, and have the following roadmap in-mind:

  1. Break up cmake file into library and executable (to simplify work of adding multiple executables).
  2. Create a test for energy calculations.
  3. Build class/template-based input method for molecular topologies.
  4. Create simplified route to calculation of Delta E-values.

This is step 1. Not being a cmake expert, I don't know if bin/CMakeLists.txt is too verbose. I think it doesn't need Kokkos::kokkos under under target_link_libraries, but maybe some of the others are redundant too because of cmake's linking rules.

streeve commented 4 years ago

Thanks for putting time into this. I created an issue that includes your main description to track progress - #33. We can update that as we go and make this PR more specific to step 1

I've also added a PR only for the CMake target changes #32 - if you merge that in here the build should pass.

streeve commented 4 years ago

@junghans any comments on CMake style?

frobnitzem commented 4 years ago

Accomplishes step 1 in Feature Request #33. Merges suggestions from PR #32 (thanks @streeve).

bin/CMakeLists.txt is now particularly simple. I don't know what you want to name the library and MD executable, but cmake only allows one target to be named CabanaMD.

streeve commented 4 years ago

@frobnitzem should be fine to update - the CMake is even simpler now

frobnitzem commented 4 years ago

Yes, I think this one is ready. Did I miss a checkbox somewhere?

streeve commented 4 years ago

Nope, just wanted to make sure