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Tests do not consistently respect passed error tolerance #15

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mfherbst opened this issue May 16, 2024 · 1 comment

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mfherbst commented May 16, 2024

Currently the tests library cannot be used with DFTK because the error tolerances are not consistently applied. For example

https://github.com/JuliaMolSim/AtomsCalculators.jl/blob/master/src/submodules/AtomsCalculatorsTesting.jl#L46

fails for crude numerical parameters in DFT calculations. We should make a pass on that.

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tjjarvinen commented May 16, 2024

Ah, so I missed one of the test in the end...

I will fix this. Do you want to tag it to v0.1.3 or wait for v0.2 with #12 ?

tjjarvinen added a commit that referenced this issue


          fix #15

49bf3da

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