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

Removing internal neighbor calculations #18

Merged
merged 4 commits into from
Jul 11, 2024
Merged

Conversation

PicoCentauri
Copy link
Contributor

@PicoCentauri PicoCentauri commented Jul 10, 2024

This is first step towards making the torchscript again.
I also removed the sr_cutoff parameter which becomes useless if there are no neighbor calculations anymore.

My idea is to use the vesin project for computing the neighbors in the tests and examples

TODO

  • Update tests
  • Update exmples in class docstrings

📚 Documentation preview 📚: https://meshlode--18.org.readthedocs.build/en/18/

@PicoCentauri PicoCentauri force-pushed the require-neighborlist branch 5 times, most recently from 38e3266 to 5fbce94 Compare July 11, 2024 12:17
@PicoCentauri PicoCentauri changed the title WIP: Removing internal neighbor calculations Removing internal neighbor calculations Jul 11, 2024
@PicoCentauri PicoCentauri requested a review from kvhuguenin July 11, 2024 12:18
@PicoCentauri PicoCentauri force-pushed the require-neighborlist branch from 5fbce94 to 9aa0b42 Compare July 11, 2024 12:58
@PicoCentauri PicoCentauri force-pushed the require-neighborlist branch from 9aa0b42 to 3f6b2c8 Compare July 11, 2024 13:49
@PicoCentauri PicoCentauri requested a review from E-Rum July 11, 2024 13:54
@PicoCentauri PicoCentauri merged commit 7acfbcc into main Jul 11, 2024
5 checks passed
@PicoCentauri PicoCentauri deleted the require-neighborlist branch July 11, 2024 15:07
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.

1 participant