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Descriptors and some other stuff WIP #67

Merged
merged 3 commits into from
Apr 3, 2024
Merged

Descriptors and some other stuff WIP #67

merged 3 commits into from
Apr 3, 2024

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FNTwin
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@FNTwin FNTwin commented Mar 25, 2024

  • Separate descriptor logic and generalize to an interface
  • Implemented/added ACSF and MBTR
  • Moved useless functions in base to io.py
  • Remove statistics calculation and some property to base class into a MixIn Class
  • Additional packaging in pyproject toml
  • Correction to the energy units annotated in the interaction datasets
  • Add preprocess option for cli to remove the old preprocess.py
  • Removed fetch.py

Solve #56 , #58 , #59 (WIP , probably going to change it)
Add some additonal packaging for #60 and #55

WIP don t merge or review the _preprocess.py

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@prtos prtos left a comment

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Excellent PR. everything looks great just some documentation and we should be good to go

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@FNTwin FNTwin changed the base branch from develop to pattern April 3, 2024 13:39
@FNTwin FNTwin merged commit 6eabc0d into pattern Apr 3, 2024
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@FNTwin FNTwin deleted the refactor branch April 23, 2024 12:12
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Modification to pyproject.toml for Descriptor Calculation Generalized Implementation for Descriptors
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