Skip to content

Fix icohpcollection & add Missing keyword in Lobsterin#4481

Merged
shyuep merged 26 commits intomaterialsproject:masterfrom
naik-aakash:fix_icohpcollection
Feb 20, 2026
Merged

Fix icohpcollection & add Missing keyword in Lobsterin#4481
shyuep merged 26 commits intomaterialsproject:masterfrom
naik-aakash:fix_icohpcollection

Conversation

@naik-aakash
Copy link
Contributor

@naik-aakash naik-aakash commented Aug 16, 2025

Bug fix

  • serialization and deserialization of Icohpcollection fail for files with LCFO data
  • serialization and deserialization of Icohpcollection fails for non-spin polarized calcs

New

  • Missing molecule keyword in Lobsterin as per the latest version of Lobster

This PR aims to address these issues

@naik-aakash naik-aakash marked this pull request as draft August 16, 2025 12:57
@naik-aakash naik-aakash marked this pull request as ready for review February 4, 2026 13:05
@naik-aakash naik-aakash changed the title [WIP] Fix icohpcollection Fix icohpcollection Feb 4, 2026
@naik-aakash
Copy link
Contributor Author

Hi @shyuep, this PR is ready to be merged.

@naik-aakash naik-aakash changed the title Fix icohpcollection Fix icohpcollection & add Missing keyword in Lobsterin Feb 4, 2026
@naik-aakash
Copy link
Contributor Author

Hi @shyuep, this PR is ready to be merged.

Happy to address any comments on these changes.

@shyuep shyuep merged commit a2337a9 into materialsproject:master Feb 20, 2026
44 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants