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Update scipy to 1.17.0 #449

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2986f52
Update scipy dependency version to 1.17.0
jan-janssen Jan 18, 2026
bd7b00b
Update scipy version to 1.17.0
jan-janssen Jan 18, 2026
1549f4e
Update scipy version from 1.16.3 to 1.17.0
jan-janssen Jan 18, 2026
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2 changes: 1 addition & 1 deletion .ci_support/environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ dependencies:
- pymatgen =2025.10.7
- pyscal3 =3.3.0
- scikit-learn =1.8.0
- scipy =1.16.3
- scipy =1.17.0
- spglib =2.7.0
- sqsgenerator =0.3
- hatchling =1.28.0
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2 changes: 1 addition & 1 deletion .ci_support/environment_mini.yml
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Expand Up @@ -4,6 +4,6 @@ dependencies:
- ase =3.27.0
- coverage
- numpy =2.3.5
- scipy =1.16.3
- scipy =1.17.0
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@coderabbitai coderabbitai bot Jan 18, 2026

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⚠️ Potential issue | 🟠 Major

🧩 Analysis chain

🏁 Script executed:

# Check Python version requirement in pyproject.toml
rg -n "requires-python" . --type toml -A 1 -B 1

# Check the full environment files
cat .ci_support/environment_mini.yml

# Search for Python version references in CI
rg -n "python" .ci_support/ --type yaml | head -20

# Check for other environment files
ls -la .ci_support/

Repository: pyiron/structuretoolkit

Length of output: 837

🌐 Web query:

SciPy 1.17.0 Python version requirement

💡 Result:

SciPy 1.17.0 requires Python 3.11–3.14 (and NumPy >= 1.26.4). [1][2]

Sources:
[1] SciPy 1.17.0 release notes. [2] SciPy 1.17.0 zenodo release metadata.

🏁 Script executed:

# Check other environment files for Python/SciPy versions
cat .ci_support/environment.yml
cat .ci_support/environment-old.yml

# Search for CI workflow files that might define Python versions
find . -name "*.yml" -o -name "*.yaml" | grep -E "(github|ci|workflow)" | head -10
fd -e yml -e yaml | grep -E "(github|\.github|workflow)" | head -20

Repository: pyiron/structuretoolkit

Length of output: 1019

🏁 Script executed:

# Check CI workflows for Python versions
cat .github/workflows/pipeline.yml | head -80

# Search for Python version matrix in workflows
rg -n "python" .github/workflows/ -A 2 -B 2 | head -50

Repository: pyiron/structuretoolkit

Length of output: 5163

Resolve Python version constraint mismatch with SciPy 1.17.0.

SciPy 1.17.0 requires Python 3.11–3.14, but pyproject.toml (line 14) specifies requires-python = ">=3.10, <3.14". Since CI testing only covers Python 3.11+, update the constraint to match:

Change requires-python = ">=3.10, <3.14" to requires-python = ">=3.11, <3.14"

Alternatively, if Python 3.10 support is needed, retain SciPy 1.16.x.

🤖 Prompt for AI Agents 
In @.ci_support/environment_mini.yml at line 7, The Python version constraint
mismatch: update the requires-python field in pyproject.toml to align with SciPy
1.17.0 by changing requires-python = ">=3.10, <3.14" to requires-python =
">=3.11, <3.14" (or alternatively downgrade SciPy in
.ci_support/environment_mini.yml to a 1.16.x release if you must keep Python
3.10 support); modify the requires-python entry in pyproject.toml accordingly so
it matches the SciPy version declared in .ci_support/environment_mini.yml.

- hatchling =1.28.0
- hatch-vcs =0.5.0
2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -26,7 +26,7 @@ classifiers = [
dependencies = [
"ase==3.27.0",
"numpy==2.3.5",
"scipy==1.16.3",
"scipy==1.17.0",
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⚠️ Potential issue | 🟠 Major

Python version constraint requires update.

SciPy 1.17.0 requires Python 3.11-3.14, which conflicts with Line 14's requires-python = ">=3.10, <3.14". Users on Python 3.10 will encounter installation failures when pip attempts to resolve this dependency.

Suggested fix: Update Python version requirement 
-requires-python = ">=3.10, <3.14"
+requires-python = ">=3.11, <3.14"

Also update the classifiers accordingly:

-    "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
     "Programming Language :: Python :: 3.13",
🤖 Prompt for AI Agents 
In `@pyproject.toml` at line 29, The pyproject.toml currently lists
"scipy==1.17.0" which requires Python 3.11–3.14 and therefore conflicts with the
project's requires-python = ">=3.10, <3.14"; update the requires-python
constraint to match SciPy (e.g., ">=3.11, <3.14") and adjust the package
classifiers (Python :: 3.11, etc.) to reflect the new supported Python versions;
alternatively, if you must keep supporting 3.10, replace "scipy==1.17.0" with a
SciPy release that supports 3.10 and update the lock accordingly.

]
dynamic = ["version"]

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