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change default inputs #114

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federicazanca opened this issue Apr 23, 2024 · 1 comment
Open

change default inputs #114

federicazanca opened this issue Apr 23, 2024 · 1 comment
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aiida-mlip to help filter the issues bug Something isn't working

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@federicazanca
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          I'll write something in the documentation to exaplain how it works at the moment and open another issue to fix some things with the output in the future

Originally posted by @federicazanca in #104 (comment)

@federicazanca
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some things need changing in the inputs for the calculations:

  • at the moment we are using janus default values but we don't want to rely on them so redefine the default values from the inputs as None and then set a default if they are not defined in the config file
  • the filenames are the only things that don't have a default at the moment, probably they will need changing and being handled the same way as the other inputs in a way that works in aiida (align the names among calcjob, parser etc)
  • some parameters in the inputs/config file might change after some janus changes

@federicazanca federicazanca self-assigned this May 3, 2024
@federicazanca federicazanca added bug Something isn't working aiida-mlip to help filter the issues labels May 3, 2024
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