Macs in Chemistry

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ChimeraX on Apple M1 CPUs

News just in from ChimeraX team https://www.rbvi.ucsf.edu/chimerax/data/czi-nov2021/apple_m1.html.

We are making a version of our ChimeraX molecular graphics program that runs natively on Apple's new M1 CPUs for faster interactive calculations. We'll report some speed-up timings and describe difficulties porting from Intel to the Apple M1 CPU. A native Apple M1 version of ChimeraX is not yet available, but we expect to release it within 6 months.

Difficulties porting ChimeraX to Apple M1 CPUs

  • ChimeraX Python and C++ code needs no changes.
  • ChimeraX uses 90 packages developed by others.
  • 60 are pure Python from the PyPi repository.
  • 30 are binary packages that need Apple M1 versions.
  • 6 binary packages do not have Apple M1 distributions: ambertools, h5py, imagecodecs, netcdf4, pytables, scipy.
  • Qt 6 window toolkit is distributed for Apple M1 but not Qt 5.
  • ChimeraX uses Qt 5, the stable Qt version from 2012 - 2021.
  • Qt 6 with html support was released September 2021.
  • Apple M1 applications must be either all native M1 binaries or all Intel binaries, no mixing.
  • Need to distribute either a large univeral package that includes both Intel and M1 binaries, or two separate ChimeraX versions.

Potential advantages of native Apple M1 ChimeraX

  • Better OpenGL driver stability with Apple M1 GPU.
  • No graphics driver crashes among 43 ChimeraX bug reports in 2021 with Apple M1.
  • About 100 ChimeraX graphics driver crashes reported on Intel Macs in past 2 years.
  • Better C++ crash stack traces with native M1 app than with Intel emulation.
  • Intel ChimeraX crashes on M1 often give no C++ stack trace.
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