Installing Psi4 for Mac silicon from source

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Hello, I’m testing out Psi4 on my Mac OS M1 desktop and very pleasantly surprised by how smooth it was to download, install, and run. Unfortunately, I ran into a snag when trying to use an ECP:

! Fatal Error: BasisSet contains ECP shells but libecpint addon not enabled. Re- !
! compile with -D ENABLE_ecpint=ON. !
! Error occurred in file: /Users/runner/miniforge3/conda- !
! bld/psi4_1683815936931/work/psi4/src/export_mints.cc on line: 145 !

I saw in the forum I could try compiling using Psi4 version 1.7, but that doesn’t seem to be available for the M1 machines. It seems I should be able to compile Psi4 1.8 from source, but I rarely install programs from source and I’d need some instructions first. Is there a chance an updated installer or at least barebones instructions for installing from source might come about soon?

Thanks for your contributions to Psi-4!

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According to release notes (Release v1.8.1, 2023-07-13 · psi4/psi4 · GitHub), the latest 1.8.1 package has ecpint enabled on Apple silicon only for python 3.10. I would try getting that conda package.

If you still want to attempt building psi4 from source, docs & tools for building psi4 (status and survey) · Issue #2965 · psi4/psi4 · GitHub has the latest advice for compiling, including notes on Apple silicon. The workflow is basically just:

  1. create conda environment with dependencies (this is where Apple silicon seems to be tricky)
  2. clone repo
  3. compile

edit: Compiling and Installing from Source is also very useful, but above link has the Apple silicon specific advice

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That psi4 1.8.1 on Mac arm64 with libecpint constraint for only python=3.10 was true at the time the 1.8.1 packages were first built (build string on conda ends with _0). It got fixed later, so the latest builds (1.8.1 with build string ending _2) should have ecpint working for all pythons. Let me know if you have trouble downloading it. (also make sure you’re pulling from c-f (-c conda-forge/label/libint_dev -c conda-forge) and not getting ecpint from the psi4 channel (-c psi4). The latter was compiled with different settings, so it doesn’t work with 1.8.1.)

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Thank you! I tried @philipmnel’s suggestion doing 1.8.1 with python 3.10 using conda, and it was very fast and easy to work on my machine. I tested the ecp calculations, and they seem to be working too. I will refer back to these messages if I need to try to recompile myself. Thank you for the prompt help!

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