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MAINT: Remodel electrochemistry module interface API to adhere to PEP-8 conventions #218

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merged 11 commits into from
Jan 14, 2024

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jotelha
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@jotelha jotelha commented Jan 13, 2024

Closes #216

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jotelha commented Jan 13, 2024

Also enables running tests on pull requests and provides fenics in test workflow.

@jotelha jotelha marked this pull request as ready for review January 13, 2024 16:48
@jotelha jotelha changed the title WIP: remodel electrochemistry module interface to adhere better to pep 8 conventions remodel electrochemistry module interface to adhere better to pep 8 conventions Jan 13, 2024
@pastewka pastewka changed the title remodel electrochemistry module interface to adhere better to pep 8 conventions MAINT: Remodel electrochemistry module interface API to adhere to PEP-8 conventions Jan 13, 2024
@pastewka pastewka enabled auto-merge January 13, 2024 21:57
@pastewka pastewka disabled auto-merge January 13, 2024 21:57
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jotelha commented Jan 14, 2024

The only tests left failing now are the

 FAILED test_dislocation.py::TestDislocation::test_edge100110_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'
FAILED test_dislocation.py::TestDislocation::test_edge100_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'
FAILED test_dislocation.py::TestDislocation::test_edge111bar_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'
FAILED test_dislocation.py::TestDislocation::test_edge_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'
FAILED test_dislocation.py::TestDislocation::test_mixed_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'
FAILED test_dislocation.py::TestDislocation::test_screw_dislocation_adsl - TypeError: unsupported operand type(s) for -: 'Atom' and 'float'

dislocation tests unrelated to the electrochemistry module.

@pastewka pastewka merged commit c79e1d8 into libAtoms:master Jan 14, 2024
18 of 19 checks passed
@jameskermode
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I think those dislocation tests will be fixed once #206 is merged

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Okay. Should we disable those tests for now or is the fix simple? If simple we could just fold it into the code.

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@thomas-rocke can you comment on this? I recall you said you'd fixed these failures somewhere

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I've got a fix sat on #206, the tests were broken in the ADSL PR (#201), but were skipped due to the atomman dependancy (atomman was later added to the CI, which is why they're now being caught). I can try to make a separate hotfix PR if we want to solve this ASAP, but it will be fixed anyway when #206 is merged.

There's nothing actually wrong with the ADSL code, the fix is only for the unittests, so it shouldn't be an issue for most end users regardless of when it gets fixed. Finishing #206 is one of my main priorities now, so I hope to get it done soon (likely in a week or two).

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Okay, I will xfail the tests for now.

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Part of the electrochemistry module does not follow coding style
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