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@jan-janssen jan-janssen commented Dec 24, 2025

Summary by CodeRabbit

  • Chores
    • Updated numpy to 2.4.0 across build, development, and project configuration to standardize environments.
    • Added sparse (0.17.0) to the full environment specification.
    • No functional, public API, or behavioral changes introduced.

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coderabbitai bot commented Dec 24, 2025

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📝 Walkthrough

Walkthrough

NumPy version updated from 2.3.5 → 2.4.0 in three dependency files; sparse (0.17.0) was added to .ci_support/environment.yml. No code, control-flow, or exported/public-API changes.

Changes

Cohort / File(s) Summary
Dependency spec files
.ci_support/environment.yml, .ci_support/environment_mini.yml, pyproject.toml
NumPy bumped from 2.3.52.4.0 across all three files. In addition, sparse==0.17.0 was added to .ci_support/environment.yml. No other edits to code or public APIs.

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

Poem

🐰 I nibbled at versions, a tiny delight,
NumPy hopped up to shine a bit bright,
A sparse friend joined the YAML parade,
Three files updated, a tidy crusade,
Hooray for small hops that keep builds light!

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✅ Passed checks (3 passed)
Check name Status Explanation
Description Check ✅ Passed Check skipped - CodeRabbit’s high-level summary is enabled.
Title check ✅ Passed The title 'Update numpy to 2.4.0' directly and clearly describes the main change—a numpy version upgrade from 2.3.5 to 2.4.0 across multiple configuration files.
Docstring Coverage ✅ Passed No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
✨ Finishing touches
🧪 Generate unit tests (beta)
  • Create PR with unit tests
  • Post copyable unit tests in a comment
  • Commit unit tests in branch numpy

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@jan-janssen
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======================================================================
ERROR: test_soap_descriptor_per_atom (test_dscribe.Testdscribe.test_soap_descriptor_per_atom)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/structuretoolkit/structuretoolkit/tests/test_dscribe.py", line 26, in test_soap_descriptor_per_atom
    soap = stk.analyse.soap_descriptor_per_atom(
        structure=structure, r_cut=6.0, n_max=8, l_max=6
    )
  File "/home/runner/work/structuretoolkit/structuretoolkit/structuretoolkit/analyse/dscribe.py", line 49, in soap_descriptor_per_atom
    from dscribe.descriptors import SOAP
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/dscribe/descriptors/__init__.py", line 17, in <module>
    from dscribe.descriptors.acsf import ACSF
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/dscribe/descriptors/acsf.py", line 20, in <module>
    from dscribe.descriptors.descriptorlocal import DescriptorLocal
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/dscribe/descriptors/descriptorlocal.py", line 17, in <module>
    from dscribe.descriptors.descriptor import Descriptor
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/dscribe/descriptors/descriptor.py", line 21, in <module>
    import sparse as sp
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/sparse/__init__.py", line 1, in <module>
    from .coo import COO, elemwise, tensordot, concatenate, stack, dot, triu, tril, where, \
        nansum, nanprod, nanmin, nanmax
  File "/home/runner/miniconda3/envs/test/lib/python3.13/site-packages/sparse/coo.py", line 4, in <module>
    from collections import Iterable, defaultdict, deque
ImportError: cannot import name 'Iterable' from 'collections' (/home/runner/miniconda3/envs/test/lib/python3.13/collections/__init__.py)

----------------------------------------------------------------------

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└─ numba >=0.49 * with the potential options
            ├─ numba [0.56.2|0.56.3|0.56.4] would require
            │  └─ numpy >=1.18,(!=1.22.0,(!=1.22.1,(!=1.22.2,<1.24))) *, which conflicts with any installable versions previously reported;
            ├─ numba [0.57.0|0.57.1] would require
            │  └─ numpy >=1.21,(!=1.22.0,(!=1.22.1,(!=1.22.2,<1.25))) *, which conflicts with any installable versions previously reported;
            ├─ numba [0.58.1|0.59.0|0.59.1] would require
            │  └─ numpy >=1.22.3,<1.27 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.60.0 would require
            │  └─ numpy >=1.22.3,<2.1 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.61.0 would require
            │  └─ numpy >=1.24,<2.2 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.61.2 would require
            │  └─ numpy [>=1.24,<2.3 *|>=1.24,<2.3.0a0 *], which conflicts with any installable versions previously reported;
            ├─ numba [0.62.0|0.62.1] would require
            │  └─ numpy >=1.24,<2.4 * with the potential options
            │     ├─ numpy [1.24.0|1.24.1|...|2.0.2] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.1.0|2.1.1|2.1.2|2.1.3] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.2.0|2.2.1|...|2.2.6] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.3.0|2.3.1|...|2.3.5] conflicts with any installable versions previously reported;
            │     └─ numpy [2.3.2|2.3.3|2.3.4|2.3.5|2.4.0], which can be installed (as previously explained);
            ├─ numba [0.63.0|0.63.1] would require
            │  └─ numpy >=1.22.3,<2.4 * with the potential options
            │     ├─ numpy [1.22.3|1.22.4|...|1.23.5] conflicts with any installable versions previously reported;
            │     ├─ numpy [1.24.0|1.24.1|...|2.0.2] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.1.0|2.1.1|2.1.2|2.1.3] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.2.0|2.2.1|...|2.2.6] conflicts with any installable versions previously reported;
            │     ├─ numpy [2.3.0|2.3.1|...|2.3.5] conflicts with any installable versions previously reported;
            │     └─ numpy [2.3.2|2.3.3|2.3.4|2.3.5|2.4.0], which can be installed (as previously explained);
            ├─ numba [0.63.0|0.63.1] would require
            │  └─ python_abi =3.14 *_cp314, which can be installed (as previously explained);
            ├─ numba [0.49.0|0.49.1] would require
            │  └─ numpy >=1.14.6,<1.18.0 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.50.1 would require
            │  └─ numpy >=1.14.6,<1.21.0a0 *, which conflicts with any installable versions previously reported;
            ├─ numba [0.51.0|0.51.1|0.51.2|0.52.0] would require
            │  └─ numpy >=1.16.5,<1.21.0a0 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.53.0 would require
            │  └─ numpy >=1.16.6,<1.21.0a0 *, which conflicts with any installable versions previously reported;
            ├─ numba [0.53.0|0.53.1] would require
            │  └─ numpy >=1.19.5,<1.21.0a0 *, which conflicts with any installable versions previously reported;
            ├─ numba 0.53.1 would require
            │  └─ numpy >=1.17.5,<1.21.0a0 *, which conflicts with any in

@jan-janssen jan-janssen marked this pull request as draft January 3, 2026 16:05
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