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issues on installing PySCF on macOS

See original GitHub issue

I meet some problem to install PySCF on macOS

When typing the command pip install pyscf

It returns the following error message: CMake Error: The source directory “/private/var/folders/5p/b3ktcws11wj9n121wr0880_m0000gn/T/pip-install-x07nj3w5/pyscf_c92bd6e624a54c1db03f02801a043128/pyscf/lib” does not appear to contain CMakeLists.txt.

Anyone meets the similar problem and know how to solve this problem?

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State:
Created a year ago
Comments:8

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bsonghaocommented, Aug 17, 2022

I resolve the problem. Following the instruction in the PySCF documentation https://pyscf.org/install.html#compile-c-extensions

But currently PySCF does not support pre-build for arm64 Macs and the only way to compile is to compile from the source code which is inconvenient for Mac users.

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HuangJunyecommented, Nov 7, 2022

I resolve the problem. Following the instruction in the PySCF documentation https://pyscf.org/install.html#compile-c-extensions

But currently PySCF does not support pre-build for arm64 Macs and the only way to compile is to compile from the source code which is inconvenient for Mac users.

~~Following the instructions on https://pyscf.org/install.html#compiling-from-source-code solved the issue for me.~~

~~Just a note that the export path is something like this if you are using anaconda / miniconda:~~

export PYTHONPATH=/opt/miniconda/lib/python3.9/site-packages/pyscf:$PYTHONPATH

~~Edit: Pyscf is still not properly installed. I am figuring it out.~~

Edit edit: solved the issues by copying the folder pyscf/pyscf (not the top level pyscf) folder after compiling to the folder of site-packages. Previously I cloned the repo directly to the site-packages folder and so the even when I add site-packages/pyscf into $PYTHONPATH , because the path to site-packages is already in sys.path it imported the top level pyscf not pyscf/pyscf. That’s why import pyscf works but pyscf.__version__ returns nothing.