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Build # 26986971468

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push

github

Committed by web-flow

Commit Message

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.

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3387 of 3762 relevant lines covered (90.03%)

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