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Breaking Lobsterenv improvements #3624

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merged 2 commits into from Feb 18, 2024
Merged

Breaking Lobsterenv improvements #3624

merged 2 commits into from Feb 18, 2024

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naik-aakash
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@naik-aakash naik-aakash commented Feb 14, 2024 •
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Todo

  • Adapt LobsterNeighbours to work using pymatgen objects instead of file path
  • Rename args to use lowercase
  • Add test for new functionality of working with pymatgen objects
  • Align lightstructure environment output to match other types
  • Add test for adapted lightstructure environment outputs

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naik-aakash commented Feb 14, 2024 •
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@JaGeo , Tagging you here. Let us know if you have any suggestions on this change 😃

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JaGeo commented Feb 14, 2024 •
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From my side, this is fine. A breaking change is probably okay here as not many people are using LobsterEnv directly

@janosh janosh added breaking Breaking change lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) api Application programming interface labels Feb 18, 2024
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janosh approved these changes Feb 18, 2024
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thanks @naik-aakash, much appreciated!

@janosh janosh merged commit bd88e0d into materialsproject:master Feb 18, 2024
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@naik-aakash naik-aakash mentioned this pull request Feb 21, 2024
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@janosh janosh changed the title [WIP] Lobsterenv improvements Breaking Lobsterenv improvements Apr 10, 2024
@janosh janosh mentioned this pull request Apr 10, 2024
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@JaGeo JaGeo JaGeo approved these changes

@janosh janosh janosh approved these changes

@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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