Fix numpy 2.x compatibility: replace np.math.factorial with math.factorial#241
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exopoiesis wants to merge 1 commit intomicrosoft:mainfrom
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Fix numpy 2.x compatibility: replace np.math.factorial with math.factorial#241exopoiesis wants to merge 1 commit intomicrosoft:mainfrom
exopoiesis wants to merge 1 commit intomicrosoft:mainfrom
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…orial numpy.math was deprecated in numpy 1.25 and removed in numpy 2.0. This causes AttributeError when using any checkpoint that triggers GemNetTCtrl with condition_on_adapt (space_group, dft_band_gap, etc.). Replace np.math.factorial with math.factorial from the standard library (identical behavior, zero additional dependencies). Affected checkpoints: space_group, dft_band_gap, dft_mag_density, ml_bulk_modulus, dft_mag_density_hhi_score. The chemical_system and chemical_system_energy_above_hull checkpoints work because they don't trigger the affected code path. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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Summary
numpy.mathwas deprecated in numpy 1.25 and removed in numpy 2.0 (release notes).This causes
AttributeError: module 'numpy' has no attribute 'math'when using any checkpoint that triggersGemNetTCtrlwithcondition_on_adapt— specifically inbasis_utils.py:sph_harm_prefactor()andassociated_legendre_polynomials().Fix
Replace
np.math.factorialwithmath.factorialfrom the standard library (identical behavior, zero additional dependencies). 4 occurrences in 1 file.Affected checkpoints
Broken (with numpy >= 2.0):
space_group,dft_band_gap,dft_mag_density,ml_bulk_modulus,dft_mag_density_hhi_scoreUnaffected (don't trigger the code path):
chemical_system,chemical_system_energy_above_hullReproduction
Verified
Generated 192 structures with
space_groupcheckpoint after applying this fix (RTX 4070, numpy 2.1.3, PyTorch 2.4.1).🤖 Generated with Claude Code