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pyiron / pyiron_workflow_atomistics
90%

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DEFAULT BRANCH: main
Repo Added 07 Jun 2025 11:43PM UTC
Token i8tT0YxeCOHWlVWceexX5XeOCWuc2sqg7 regen
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  • feat/calphy-free-energy
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04 Jun 2026 06:43PM UTC coverage: 90.032% (+0.1%) from 89.932%
26986971468

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github

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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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3762 RELEVANT LINES 3387 COVERED LINES
0.9 HITS PER LINE
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
26986971468 main 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 stabil... push 05 Jun 2026 12:13AM UTC web-flow github
90.03
26972236576 main 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 stabil... push 04 Jun 2026 06:54PM UTC web-flow github
90.03
26921970605 main Add uv_check job to GitHub Actions workflow (#75) Added a new job 'uv_check' to the workflow for project setup and pip check. push 04 Jun 2026 12:39AM UTC web-flow github
89.93
26789975224 main Add uv_check job to GitHub Actions workflow (#75) Added a new job 'uv_check' to the workflow for project setup and pip check. push 02 Jun 2026 12:20AM UTC web-flow github
89.93
26774970469 main Add uv_check job to GitHub Actions workflow (#75) Added a new job 'uv_check' to the workflow for project setup and pip check. push 01 Jun 2026 06:59PM UTC web-flow github
89.93
26728329042 main docs(notebooks): run dynaphopy GRACE/EMT examples at 788 K (#74) * docs(notebooks): switch dynaphopy GRACE/EMT examples to 788 K + restore mass-weighted Boltzmann Three changes to align both example notebooks with the dynaphopy upstream Si Terso... push 01 Jun 2026 12:10AM UTC web-flow github
89.93
26698345228 main docs(notebooks): run dynaphopy GRACE/EMT examples at 788 K (#74) * docs(notebooks): switch dynaphopy GRACE/EMT examples to 788 K + restore mass-weighted Boltzmann Three changes to align both example notebooks with the dynaphopy upstream Si Terso... push 31 May 2026 12:08AM UTC web-flow github
89.93
26668542052 main docs(notebooks): run dynaphopy GRACE/EMT examples at 788 K (#74) * docs(notebooks): switch dynaphopy GRACE/EMT examples to 788 K + restore mass-weighted Boltzmann Three changes to align both example notebooks with the dynaphopy upstream Si Terso... push 30 May 2026 12:17AM UTC web-flow github
89.93
26609792930 main docs(notebooks): run dynaphopy GRACE/EMT examples at 788 K (#74) * docs(notebooks): switch dynaphopy GRACE/EMT examples to 788 K + restore mass-weighted Boltzmann Three changes to align both example notebooks with the dynaphopy upstream Si Terso... push 29 May 2026 12:18AM UTC web-flow github
89.93
26545905312 main docs(notebooks): run dynaphopy GRACE/EMT examples at 788 K (#74) * docs(notebooks): switch dynaphopy GRACE/EMT examples to 788 K + restore mass-weighted Boltzmann Three changes to align both example notebooks with the dynaphopy upstream Si Terso... push 28 May 2026 12:07AM UTC web-flow github
89.93
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