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Allow step number to be assigned different values for different adsorbates #162

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brookwander opened this issue Sep 15, 2022 · 0 comments
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enhancement New feature or request

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brookwander commented Sep 15, 2022

Use cases:

  1. Anyone using catlas to find adsorption energies via relaxations with multiple adsorbates

Scope:
What will be done:

  1. Code will be modified so that the step number in the config yaml is a dictionary of step values.
  2. catlas.adslab_predictions.BatchOCPPredictor.relaxation_prediction will get an additional arg for the number of steps specific to the adsorbate for the batch
  3. arg will be passed to the above
  4. config yaml validation will be modified so number_steps is checked correctly
  5. if step number isnt provided for a given ads. it will default to 200 and raise a warning in catlas.prediction_steps.make_predictions.
  6. doc clean up

What will not be done:

  1. Anything else. Not really any opportunity for creep here

Execution plan:
This will be a solo project. No major milestone tasks etc. All work is detailed above

Consider any problems / risk:
This limits future use to single adsorbate being considered per prediction batch. This should not present any problems / insufficiencies, but is there something we can do to ensure that this isnt broken in the future (i.e. check that the ads is the same across the batch). If so that seems like a nice to have as the intricacy here is nuanced and may be forgotten.

@brookwander brookwander added the enhancement New feature or request label Sep 15, 2022
@brookwander brookwander self-assigned this Sep 15, 2022
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