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134 model and architecture bug #138

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merged 11 commits into from
Jun 7, 2024

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federicazanca
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close #134
I reorganised a little bit the base code for singlepoint, geometry and md to check that at least one between model and architecture is defined and then fixed some default values if one of the two is not defined.
Before this the used default were from janus but we want to have our own.

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@federicazanca federicazanca self-assigned this Jun 4, 2024
@federicazanca federicazanca added bug Something isn't working aiida-mlip labels Jun 4, 2024
@alinelena
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will need rebase after 137 gets in

@alinelena alinelena force-pushed the 134-model-and-architecture-bug branch from 763fa9a to efdd1d1 Compare June 5, 2024 21:09
@alinelena alinelena requested a review from oerc0122 June 5, 2024 21:09
@alinelena alinelena force-pushed the 134-model-and-architecture-bug branch from efdd1d1 to eed791e Compare June 5, 2024 21:16
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Just supporting @ElliottKasoar 's points.

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@alinelena alinelena requested review from oerc0122 and alinelena June 7, 2024 13:28
@alinelena alinelena merged commit c54d881 into stfc:main Jun 7, 2024
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@federicazanca federicazanca deleted the 134-model-and-architecture-bug branch June 21, 2024 09:44
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model and architecture bug
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