You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Anyone using catlas to find adsorption energies via relaxations with multiple adsorbates
Scope: What will be done:
Code will be modified so that the step number in the config yaml is a dictionary of step values.
catlas.adslab_predictions.BatchOCPPredictor.relaxation_prediction will get an additional arg for the number of steps specific to the adsorbate for the batch
arg will be passed to the above
config yaml validation will be modified so number_steps is checked correctly
if step number isnt provided for a given ads. it will default to 200 and raise a warning in catlas.prediction_steps.make_predictions.
doc clean up
What will not be done:
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.
The text was updated successfully, but these errors were encountered:
Use cases:
Scope:
What will be done:
catlas.adslab_predictions.BatchOCPPredictor.relaxation_prediction
will get an additional arg for the number of steps specific to the adsorbate for the batchnumber_steps
is checked correctlycatlas.prediction_steps.make_predictions
.What will not be done:
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.
The text was updated successfully, but these errors were encountered: