Comments (2)
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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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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