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chore: pin numpy only where pymatgen needs it, and declare scipy for the core #299

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Merged
timurbazhirov merged 1 commit into from
Sep 12, 2026
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chore: pin numpy only where pymatgen needs it, and declare scipy for the core #299

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12 changes: 9 additions & 3 deletions pyproject.toml
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Expand Up @@ -18,14 +18,20 @@ dependencies = [
"mat3ra-code",
"mat3ra-esse",
"mat3ra-utils>=2026.7.3.post0",
# new verison of numpy==2.0.0 is not handled by pymatgen yet
"numpy<=1.26.4",
"numpy",
# basis/__init__.py imports scipy.spatial at load time, and material.py
# imports basis, so a core install without scipy cannot import Material.
"scipy",
]

[project.optional-dependencies]
# tracking separately the deps required to use the tools module
tools = [
"scipy",
# pymatgen 2024.4.13 does not handle numpy 2. The pin lives with pymatgen, in
# this extra, rather than in the core dependencies: the core (lattice,
# reciprocal lattice, material, basis) runs on numpy 2, and pinning it there
# forced every downstream package to numpy 1.26 whether or not it used tools.
"numpy<=1.26.4",
"pymatgen==2024.4.13",
"ase",
"pymatgen-analysis-defects==2024.4.23",
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