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XYZ operations #70

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Merged
merged 4 commits into from
Apr 3, 2024
Merged

XYZ operations #70

merged 4 commits into from
Apr 3, 2024

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FNTwin
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@FNTwin FNTwin commented Mar 25, 2024

  • Write correct Extxyz atoms
  • Write correct extxyz datasets
  • Correct interaction xyz data for CLIFF
  • Define a class to load XYZ datasets into our format
  • Reformat/fix a bunch of issues

@FNTwin FNTwin linked an issue Mar 25, 2024 that may be closed by this pull request
Loading Common File format #57
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shenoynikhil
shenoynikhil approved these changes Mar 29, 2024
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@shenoynikhil shenoynikhil left a comment

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LGTM!

@FNTwin FNTwin changed the base branch from develop to release April 3, 2024 13:44
@FNTwin FNTwin merged commit ce8e2b5 into release Apr 3, 2024
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@FNTwin FNTwin deleted the extxyz branch April 23, 2024 12:12
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@shenoynikhil shenoynikhil shenoynikhil approved these changes

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Loading Common File format
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@FNTwin @shenoynikhil