image not found in Mac OS 2.0.0 install from PyPi.

In a fresh environment. I installed python -m pip install pyscf The .whl that was downloaded was pyscf-2.0.0-cp39-cp39-macosx_10_13_x86_64.whl It installed properly but when I tried to import pyscf.

Python 3.9.7 (default, Oct 13 2021, 06:45:31) 
[Clang 13.0.0 (clang-1300.0.29.3)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import pyscf
Traceback (most recent call last):
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/misc.py", line 54, in load_library
    return numpy.ctypeslib.load_library(libname, _loaderpath)
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/numpy/ctypeslib.py", line 149, in load_library
    return ctypes.cdll[libpath]
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 449, in __getitem__
    return getattr(self, name)
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 444, in __getattr__
    dll = self._dlltype(name)
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 374, in __init__
    self._handle = _dlopen(self._name, mode)
OSError: dlopen(/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/libcgto.dylib, 6): Library not loaded: @rpath/libcint.4.dylib
  Referenced from: /Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/libcgto.dylib
  Reason: image not found

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/__init__.py", line 114, in <module>
    from pyscf import gto
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/gto/__init__.py", line 19, in <module>
    from pyscf.gto import mole
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/gto/mole.py", line 46, in <module>
    from pyscf.gto import moleintor
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/gto/moleintor.py", line 29, in <module>
    libcgto = lib.load_library('libcgto')
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/misc.py", line 62, in load_library
    return numpy.ctypeslib.load_library(libname, libpath)
  File "/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/numpy/ctypeslib.py", line 149, in load_library
    return ctypes.cdll[libpath]
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 449, in __getitem__
    return getattr(self, name)
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 444, in __getattr__
    dll = self._dlltype(name)
  File "/usr/local/Cellar/python@3.9/3.9.7_1/Frameworks/Python.framework/Versions/3.9/lib/python3.9/ctypes/__init__.py", line 374, in __init__
    self._handle = _dlopen(self._name, mode)
OSError: dlopen(/Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/libcgto.dylib, 6): Library not loaded: @rpath/libcint.4.dylib
  Referenced from: /Users/jamesbrown/Documents/Coding/environments/pyscftest2/lib/python3.9/site-packages/pyscf/lib/libcgto.dylib
  Reason: image not found

When I go to /lib/python3.9/site-packages/pyscf/lib/libcgto.dylib and run

(pyscftest2) jamesbrown@MacBook Pro: jamesbrown lib % otool -l libcgto.dylib | grep libcint && otool -l libcgto.dylib | grep RPATH -A 2 
       name @rpath/libcint.4.dylib (offset 24)
        cmd LC_RPATH
    cmdsize 80
       path /Users/qssun/workspace/pyscf/pypi/pyscf-2.0/pyscf/lib/deps/lib (offset 12)
--
        cmd LC_RPATH
    cmdsize 80
       path /Users/qssun/workspace/pyscf/pypi/pyscf-2.0/pyscf/lib/deps/lib64 (offset 12)
--
        cmd LC_RPATH
    cmdsize 32
       path /usr/local/lib64 (offset 12)
--
        cmd LC_RPATH
    cmdsize 72
       path /Users/qssun/workspace/pyscf/pypi/pyscf-2.0/pyscf/lib (offset 12)

The installation works when I build from setup.py after cloning the git repository.

[sunqm]

Installing libcint and then pip installing from GitHub seems to do the trick on arm64. (I imagine that it would also work for x86 and rosetta) I don’t get any import errors for just pure pyscf code. But now it seems I must open an issue for some packages which use pyscf as a dependency. If anything I dig up there points back to pyscf, I will open a separate issue if it seems appropriate. Thank you for your help!

In next release, the source code and makefiles will be included in the sdist file on pypi.

[JamesB-1qbit]

The new wheel worked for me! I assume this issue can be closed now?