Unit tests - Githubissues

hrushikesh-s / atomate2

atomate2 is a library of computational materials science workflows

https://materialsproject.github.io/atomate2/

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Unit tests #5

Open hrushikesh-s opened 4 months ago

hrushikesh-s commented 4 months ago

Write unit tests using assert feature for the following material systems:

[ ] GaAs
[ ] GaSb
[ ] ZnSe
[ ] AlAs
[ ] MgO
[ ] BaO
[x] 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