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pyiron / pyiron_workflow_atomistics / 26972236576
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DEFAULT BRANCH: main
Ran 04 Jun 2026 06:54PM UTC
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Files 56
Run time 1min
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04 Jun 2026 06:43PM UTC coverage: 90.032% (+0.1%) from 89.932%
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Add elastic-constants module (MP methodology) + GRACE-SMAX verification (#76)

physics/elastic.py: full elastic stiffness tensor and all Materials Project derived constants (K/G Voigt-Reuss-Hill, Young's, Poisson, universal anisotropy, Born stability) via pymatgen, drivable by any ASE engine. TDD unit tests + EMT end-to-end test. Verified against GRACE-2L-SMAX-large vs MP DFT / experiment for Al,Cu,Si,Fe,Ni,W. Example notebook included.

3387 of 3762 relevant lines covered (90.03%)

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1 26972236576.1 04 Jun 2026 06:54PM UTC 56
90.03
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