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[On hold] Force mask #43

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wants to merge 3 commits into from
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[On hold] Force mask #43

wants to merge 3 commits into from

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FNTwin
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@FNTwin FNTwin commented Mar 8, 2024

Fixes #42

Checklist:

  • Was this PR discussed in a issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
  • Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • Update the API documentation is a new function is added or an existing one is deleted.

Add the following:

  • __force_mask__ as private attribute
  • add energy_methods,force_mask , force_methods property methods
  • __force_methods__ are now based on energy_methods,force_mask
  • Add the correct __force_mask__ to every dataset
  • Automatically initialize __force_mask__ to self.__class__.__force_mask__ = [False] * len(self.energy_methods) if empty (aka no forces)

Do not solve or merge as it could lead to breaking change down the line on openMLIP

Base automatically changed from refactoring to develop March 8, 2024 19:28
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@prtos prtos left a comment

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Should we close this PR Now since it is already included in another one.

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FNTwin commented Mar 20, 2024

Present in #45

@FNTwin FNTwin closed this Mar 20, 2024
@FNTwin FNTwin deleted the force_mask branch April 23, 2024 12:12
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2 participants