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Refactor tests to meaningful test cases for easier debugging #17

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agoscinski opened this issue Jul 18, 2023 · 1 comment
Open

Refactor tests to meaningful test cases for easier debugging #17

agoscinski opened this issue Jul 18, 2023 · 1 comment
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@agoscinski
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agoscinski commented Jul 18, 2023 •
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Follow up from #16 (review)

With PR #16 we have a test for single frame without pbc in TestEthanol1SphericalExpansion and then we have a test TestAlchemicalSphericalExpansion that does everything else (multiple frames, pbc, nonhomogenous cell, species, sizes). It would be better if we split these better up for easier debugging.
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agoscinski commented Jul 19, 2023 •
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Also the artificial tests are less ideal for the pair spherical expansion coefficients. These are the numbers of pairs of the 5 structures [92, 960, 3948, 6408, 5154]. Way too large number.

EDIT: This problem has been fixed with #19

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