I have been using VASP for years now and wanted to try out QE on my home IMac since it's open source. Does anyone have any advice?? I recently wiped and reinstalled the OS on the mac so it is free of clutter and running the latest OS. Any tips and tricks on a smooth installation as well as good resources for beginner tutorials would be greatly appreciated.
There are some tips and links to MacOS binaries from the QE website: https://www.quantum-espresso.org/download
You'll find the QE mailing list is also a good source of getting help across the globe.
So, I figured out the issues with compiling QE on a mac.
1. You need to install open-mpi using homebrew (brew install open-mpi)
2. Make sure you have the gcc package with includes gfortran compilers
3. Run ./configure as normal (should say something about parallel environment successfully set up at the end of the verbose output)
4. Change the line in the make.inc file defining CPP to CPP = gcc -E
5. Run make pw (or make all if you prefer)
6. Make sure to go through the tests that are included in the test-suite (make run-tests)
6.a. I had an issue with getting the berry phase test calculations to complete but i'm not concerned with that kind of calculation right now so I am choosing to ignore that issue as all of the other tests succeeded.
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