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jsspencer avatar jsspencer commented on August 19, 2024

I cannot reproduce this with jax 0.4.19. What version of jax are you using?

Also pyscf 2.4.0 works fine for me with numpy 1.26.1 -- are you also using an older version of pyscf?

pip freeze is helpful to show the versions of all modules installed.

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eliasteve avatar eliasteve commented on August 19, 2024

The version of jax was 0.4.16, I've installed version 0.4.19 and the code runs fine, thanks! As for pyscf, I'm running version 2.4.0 as well, but when I try importing it (with numpy version 1.26.1) I get

---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
[<ipython-input-2-39797ef5fbb5>](https://localhost:8080/#) in <cell line: 1>()
----> 1 import pyscf

10 frames
[/usr/local/lib/python3.10/dist-packages/pyscf/__init__.py](https://localhost:8080/#) in <module>
     97 from pyscf import lib
     98 from pyscf import gto
---> 99 from pyscf import scf
    100 from pyscf import ao2mo
    101 

[/usr/local/lib/python3.10/dist-packages/pyscf/scf/__init__.py](https://localhost:8080/#) in <module>
    103 
    104 from pyscf import gto
--> 105 from pyscf.scf import hf
    106 rhf = hf
    107 from pyscf.scf import rohf

[/usr/local/lib/python3.10/dist-packages/pyscf/scf/hf.py](https://localhost:8080/#) in <module>
     31 from pyscf import lib
     32 from pyscf.lib import logger
---> 33 from pyscf.scf import diis
     34 from pyscf.scf import _vhf
     35 from pyscf.scf import chkfile

[/usr/local/lib/python3.10/dist-packages/pyscf/scf/diis.py](https://localhost:8080/#) in <module>
     24 import numpy
     25 import scipy.linalg
---> 26 import scipy.optimize
     27 from pyscf import lib
     28 from pyscf.lib import logger

[/usr/local/lib/python3.10/dist-packages/scipy/optimize/__init__.py](https://localhost:8080/#) in <module>
    408 
    409 from ._optimize import *
--> 410 from ._minimize import *
    411 from ._root import *
    412 from ._root_scalar import *

[/usr/local/lib/python3.10/dist-packages/scipy/optimize/_minimize.py](https://localhost:8080/#) in <module>
     25 from ._trustregion_krylov import _minimize_trust_krylov
     26 from ._trustregion_exact import _minimize_trustregion_exact
---> 27 from ._trustregion_constr import _minimize_trustregion_constr
     28 
     29 # constrained minimization

[/usr/local/lib/python3.10/dist-packages/scipy/optimize/_trustregion_constr/__init__.py](https://localhost:8080/#) in <module>
      2 
      3 
----> 4 from .minimize_trustregion_constr import _minimize_trustregion_constr
      5 
      6 __all__ = ['_minimize_trustregion_constr']

[/usr/local/lib/python3.10/dist-packages/scipy/optimize/_trustregion_constr/minimize_trustregion_constr.py](https://localhost:8080/#) in <module>
      3 from scipy.sparse.linalg import LinearOperator
      4 from .._differentiable_functions import VectorFunction
----> 5 from .._constraints import (
      6     NonlinearConstraint, LinearConstraint, PreparedConstraint, Bounds, strict_bounds)
      7 from .._hessian_update_strategy import BFGS

[/usr/local/lib/python3.10/dist-packages/scipy/optimize/_constraints.py](https://localhost:8080/#) in <module>
      6 from ._optimize import OptimizeWarning
      7 from warnings import warn, catch_warnings, simplefilter
----> 8 from numpy.testing import suppress_warnings
      9 from scipy.sparse import issparse
     10 

[/usr/local/lib/python3.10/dist-packages/numpy/testing/__init__.py](https://localhost:8080/#) in <module>
      9 
     10 from . import _private
---> 11 from ._private.utils import *
     12 from ._private.utils import (_assert_valid_refcount, _gen_alignment_data)
     13 from ._private import extbuild

[/usr/local/lib/python3.10/dist-packages/numpy/testing/_private/utils.py](https://localhost:8080/#) in <module>
     55 IS_PYSTON = hasattr(sys, "pyston_version_info")
     56 HAS_REFCOUNT = getattr(sys, 'getrefcount', None) is not None and not IS_PYSTON
---> 57 HAS_LAPACK64 = numpy.linalg._umath_linalg._ilp64
     58 
     59 _OLD_PROMOTION = lambda: np._get_promotion_state() == 'legacy'

AttributeError: module 'numpy.linalg._umath_linalg' has no attribute '_ilp64'

However, this is not crucial because using version 1.26.0 of numpy solves the issue for me.

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