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fix result dictionary #136

Merged
merged 6 commits into from
Jun 5, 2024
Merged

fix result dictionary #136

merged 6 commits into from
Jun 5, 2024

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federicazanca
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close #135

@federicazanca federicazanca added bug Something isn't working aiida-mlip labels Jun 3, 2024
@federicazanca federicazanca self-assigned this Jun 3, 2024
@ElliottKasoar
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The test errors may well be related to ASE 3.23.0

ElliottKasoar
ElliottKasoar reviewed Jun 3, 2024
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It might be nice to add a test that would fail before this change.

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federicazanca commented Jun 3, 2024 •
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It might be nice to add a test that would fail before this change.

Yeah I'm trying to do this, I think actually maybe the failing test is because of this change (maybe)

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The test errors may well be related to ASE 3.23.0

On second thought this is probably the cause of all the problems

@ElliottKasoar ElliottKasoar mentioned this pull request Jun 4, 2024
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ElliottKasoar approved these changes Jun 5, 2024
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I think this is doing a couple of different things at the same time, but nothing too extreme. We should double check the docs match the stricter output file

@ElliottKasoar ElliottKasoar merged commit 3c4d7ec into stfc:main Jun 5, 2024
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@federicazanca federicazanca deleted the 135-fix-results-dictionary branch June 21, 2024 09:45
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@ElliottKasoar ElliottKasoar ElliottKasoar approved these changes

@alinelena alinelena Awaiting requested review from alinelena

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fix results dictionary
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@federicazanca @ElliottKasoar @alinelena