update to AtomsBase v0.5 #57
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #57 +/- ##
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- Coverage 94.75% 91.33% -3.42%
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Files 3 3
Lines 381 381
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- Hits 361 348 -13
- Misses 20 33 +13 ☔ View full report in Codecov by Sentry. |
| @@ -89,7 +95,6 @@ end | |||
| atoms = @test_logs((:warn, r"Unitful quantity massdata is not yet"), | |||
| (:warn, r"Writing quantities of type Symbol"), | |||
| (:warn, r"Unitful quantity md is not yet"), | |||
| (:warn, r"Mismatch between atomic numbers and atomic symbols"), | |||
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This is because setting the atomic_symbol atprop now has no longer the effect of changing the atomic symbol as this is handled by the species. I'd suggest to still trigger this warning in the tests though by setting custom species and including a deuterium in there. This should be doable just by replacing atomic_symbol=[ ... ] by species=ChemicalSpecies.([ .. ]).
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Heyho, just wanted to mention that this PR is now the blocker for me to move more of our ecosystem to AB 0.5. Happy to help getting this merged as fast as possible. |
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I am not sure what to do with Windows nightly. Looking for that might be the way to help. But I am not sure is anything to do with IO issues with Windows #55. Codecov part is just adding more tests. Not sure is it that important anyway... |
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How many windows users do we have in this community? Maybe they can fix this? If not, then remove windows from tests or make it an allowed fail. |
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Unless there are strong opinions, I'd not bother too much with Windows. |
I have a strong opinion to not bother too much with windows. |
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Thanks for the PR. I’ll go ahead and merge. Windows tests are actually working on Julia 1.10 in any case. |
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0.2.2 should appear shortly |
The main part for this update is renaming
bounding_boxtocell_vectors.The other part is update with
ChemicalSpeciesfor isotopes and masses. This had a small change too.Finally
AtomsBaseTestinghad to be updated to a version that supports ABv0.5. This caused some updates on the testing part, which in general would need a facelift at somepoint.I have not thesed this outside of test set. But it should be ok for majority of the use cases.