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Unit tests #5

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hrushikesh-s opened this issue Mar 1, 2024 · 0 comments
Open
1 of 20 tasks

Unit tests #5

hrushikesh-s opened this issue Mar 1, 2024 · 0 comments

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@hrushikesh-s
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hrushikesh-s commented Mar 1, 2024 •
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Write unit tests using assert feature for the following material systems:

  • GaAs
  • GaSb
  • ZnSe
  • AlAs
  • MgO
  • BaO
  • KCl
  • NaCl

unittesting will involve

  • relaxation energy
  • perturbed structures
  • static energies
  • residual forces
  • hiphive fitting rmse
  • Cv
  • F at 300K
  • grüneisen parameter
  • CTE
  • LTC using shengBTE
  • LTC using almaBTE
  • LTC using phono3py
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