Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Support to aims format from Structure instance #4103

Merged
merged 2 commits into from
Oct 10, 2024

Conversation

ansobolev
Copy link
Contributor

Summary

This pull request adds support for reading and writing files in FHI-aims geometry.in format to the Structure objects.

Major changes:

  • Support for reading geometry.in file in Structure.from_file and Structure.from_str methods
  • Support for writing FHI-aims formatted file in Structure.to method

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

@shyuep shyuep merged commit 7e42635 into materialsproject:master Oct 10, 2024
33 of 43 checks passed
@shyuep
Copy link
Member

shyuep commented Oct 10, 2024

Thanks!

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