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JuliaMolSim / Molly.jl

Molecular simulation in Julia
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AtomsBase testing #131

Closed ejmeitz closed 11 months ago

ejmeitz commented 1 year ago

This PR will add better support of AtomsBase types and implement AtomsBaseTesting into the CI.

From #128

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 75.00% and project coverage change: +0.55 :tada:

Comparison is base (59807dd) 72.83% compared to head (b3867bf) 73.38%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #131 +/- ## ========================================== + Coverage 72.83% 73.38% +0.55% ========================================== Files 34 34 Lines 4804 5024 +220 ========================================== + Hits 3499 3687 +188 - Misses 1305 1337 +32 ``` | [Impacted Files](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim) | Coverage Δ | | |---|---|---| | [src/Molly.jl](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim#diff-c3JjL01vbGx5Lmps) | `100.00% <ø> (ø)` | | | [src/types.jl](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim#diff-c3JjL3R5cGVzLmps) | `72.75% <75.00%> (+1.32%)` | :arrow_up: | ... and [6 files with indirect coverage changes](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/131/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim)

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ejmeitz commented 1 year ago

I think this is pretty much done from code that needs to be added to Molly. I made some PRs in AtomsBase to add features that Molly requires and to make the testing framework more flexible.

ejmeitz commented 1 year ago

Asssuming the tests pass this is probably good enough to cover what @mfherbst was asking for in #128

Based on how this PR ion AtomsBase turns out I might have to make modifications later. For now I think it is good enough but welcome suggestions/edits.

Edit: Need to fix issue with Atom being exported in AtomsBase and Molly & breaking the other tests.

ejmeitz commented 11 months ago

@jgreener64 all good!