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Tests do not consistently respect passed error tolerance #15

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mfherbst opened this issue May 16, 2024 · 4 comments
Open

Tests do not consistently respect passed error tolerance #15

mfherbst opened this issue May 16, 2024 · 4 comments

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@mfherbst
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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.
@tjjarvinen
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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 Jun 12, 2024
@tjjarvinen
fix #15
49bf3da
@mfherbst
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There is no rush for us, we can just wait until #22 is in.

@cortner
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cortner commented Aug 27, 2024

is this resolved?

@tjjarvinen
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Yes this has been fixed

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@cortner @mfherbst @tjjarvinen