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March=native setup.py flag not setup correctly and will not work with MSVC #3428

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hmacdope opened this issue Sep 27, 2021 · 0 comments · Fixed by #3429
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March=native setup.py flag not setup correctly and will not work with MSVC #3428

hmacdope opened this issue Sep 27, 2021 · 0 comments · Fixed by #3429
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@hmacdope
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installation OpSys-Windows

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@hmacdope
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Expected behavior

You should be able to build architecture optimised code with the setup.py arch option.
Additionally this option is poorly documented not covered in CI AFAIK.

Actual behavior

setup.cfg has string quotes making the option invalid

march="native" 👎

march=native 👍

Additionally -march is not a valid flag for MSVC, instead the -arch: flag must be used

Code to reproduce the behavior

Uncomment march="native" in setup.cfg and install with setup.py

Current version of MDAnalysis

  • Which version are you using? (run python -c "import MDAnalysis as mda; print(mda.__version__)") 2.1.0-dev0
  • Which version of Python (python -V)? 3.8.8
  • Which operating system? MacOS
@hmacdope hmacdope self-assigned this Sep 27, 2021
@hmacdope hmacdope mentioned this issue Sep 27, 2021
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@hmacdope hmacdope mentioned this issue Oct 20, 2021
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IAlibay pushed a commit that referenced this issue Nov 1, 2021
@hmacdope
Fix arch option in setup.py to work properly + not trigger on MSVC (#…
6479298 
…3429)

Fixes #3428

## Work done in this PR
- Replaces `march` keyword in setup with `extra_cflags` allowing user defined c/c++ flags to be passed at compile time
- Fixes the code paths so that the optimisation flags are parsed properly & not applied to the encore compile flags
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Fix arch option in setup.py to work properly + not trigger on MSVC hmacdope/mdanalysis
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@hmacdope