AtomsBase testing #131
AtomsBase testing #131
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #131 +/- ##
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+ Coverage 72.83% 73.38% +0.55%
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Files 34 34
Lines 4804 5024 +220
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+ Hits 3499 3687 +188
- Misses 1305 1337 +32
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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. |
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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. |
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@jgreener64 all good! |
| system = make_test_system().system; | ||
| #Update values to be something that works with Molly | ||
| system = AbstractSystem(system; | ||
| boundary_conditions = [Periodic(), Periodic(), Periodic()], | ||
| bounding_box = [[1.54732, 0.0, 0.0], | ||
| [0.0, 1.4654985, 0.0], | ||
| [0.0, 0.0, 1.7928950]]u"Å"); | ||
| molly_sys = System(system) | ||
| test_approx_eq(system, molly_sys; common_only = true) |
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Sorry, only got round to look at this now. This is not the best way to do this as with common_only=true you make the tests less rigorous. You can directly overwrite things (or drop keys) from make_test_system and then one should be able to use test_approx_eq directly without using the common_only=true flag.
This PR will add better support of AtomsBase types and implement AtomsBaseTesting into the CI.
From #128