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Update numpy to 2.4.3 and pint to 0.25.3 #63

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Merged
jan-janssen merged 7 commits into from
Apr 20, 2026
Merged

Update numpy to 2.4.3 and pint to 0.25.3 #63

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a93a78e
Update pyproject.toml
jan-janssen Jan 3, 2026
72d2ea4
Update environment.yml
jan-janssen Jan 3, 2026
20056a0
[dependabot skip] Update env file
pyiron-runner Jan 3, 2026
5537e7c
Merge branch 'main' into numpy
jan-janssen Jan 3, 2026
4b54447
Merge branch 'main' into numpy
jan-janssen Apr 20, 2026
c1846dc
Update environment.yml
jan-janssen Apr 20, 2026
0de6a47
[dependabot skip] Update env file
pyiron-runner Apr 20, 2026
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4 changes: 2 additions & 2 deletions .binder/environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,11 +4,11 @@ dependencies:
- coveralls
- coverage
- setuptools
- numpy =2.3.5
- numpy =2.4.3
- black =25.1.0
- h5py =3.16.0
Comment on lines +7 to 9
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Copilot AI Apr 20, 2026

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NumPy is pinned here to 2.4.0, but pyproject.toml pins 2.4.3 (and CI may use a different pin). Please keep the Binder environment aligned with the version used for packaging/CI to reduce "works in one env but not another" issues.

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- ase =3.28.0
- sphinxdft-data =0.0.1
- semantikon =1.0.0
- pint =0.25.2
- pint =0.25.3
- pyyaml =6.0.3
4 changes: 2 additions & 2 deletions .ci_support/environment.yml
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Expand Up @@ -4,11 +4,11 @@ dependencies:
- coveralls
- coverage
- setuptools
- numpy =2.3.5
- numpy =2.4.3
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This updates NumPy to 2.4.3, but other env definitions (e.g., docs and Binder) pin NumPy to 2.4.0. Please standardize on a single NumPy patch version across all environment files and pyproject.toml (or document why they intentionally differ), otherwise debugging CI vs docs/Binder failures becomes harder.

Suggested change
- numpy =2.4.3
- numpy =2.4.0

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- black =25.1.0
- h5py =3.16.0
- ase =3.28.0
- sphinxdft-data =0.0.1
- semantikon =1.0.0
- pint =0.25.2
- pint =0.25.3
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Pint is bumped here to 0.25.3, but some other conda env files still pin Pint to 0.25.2. Please align Pint pins across environments (or add an explicit reason for the divergence) to avoid subtle unit-handling differences between CI and docs/Binder.

Suggested change
- pint =0.25.3
- pint =0.25.2

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- pyyaml =6.0.3
4 changes: 2 additions & 2 deletions docs/environment.yml
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Expand Up @@ -10,11 +10,11 @@ dependencies:
- coveralls
- coverage
- setuptools
- numpy =2.3.5
- numpy =2.4.3
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Along with the NumPy bump, this environment remains on Pint 0.25.2 while pyproject.toml has Pint 0.25.3. If docs builds are intended to match the packaged dependency set, consider bumping Pint here too (or documenting why it must remain older).

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- black =25.1.0
- h5py =3.16.0
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Copilot AI Apr 20, 2026

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NumPy is pinned here to 2.4.0, but pyproject.toml pins NumPy to 2.4.3. Please keep the pins consistent across packaging and documentation environments (or explicitly call out that docs build uses a different NumPy) to prevent hard-to-reproduce doc build issues.

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- ase =3.28.0
- sphinxdft-data =0.0.1
- semantikon =1.0.0
- pint =0.25.2
- pint =0.25.3
- pyyaml =6.0.3
4 changes: 2 additions & 2 deletions pyproject.toml
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Expand Up @@ -23,11 +23,11 @@ classifiers = [
"Programming Language :: Python :: 3.14",
]
dependencies = [
"numpy==2.3.5",
"numpy==2.4.3",
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Copilot AI Apr 20, 2026

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PR title says updating NumPy to 2.4.0, but this file pins NumPy to 2.4.3. Please align the intended NumPy version across the repo (and update the PR title/description if 2.4.3 is intended) to avoid confusing or divergent dependency resolution between packaging and conda envs.

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"ase==3.28.0",
"h5py==3.16.0",
"semantikon==1.0.0",
"pint==0.25.2",
"pint==0.25.3",
"pyyaml==6.0.3",
Comment on lines 29 to 31
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Copilot AI Apr 20, 2026

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This bumps Pint to 0.25.3 for the package, but some conda environment files still pin Pint to 0.25.2. That can lead to behavior differences between pip installs and docs/CI/Binder environments; consider updating all environment.yml pins to the same Pint version (or documenting why they must differ).

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]
dynamic = [ "version",]
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