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

[Feature request]: Refactor atomic data into joint module #253

Open
1 of 6 tasks
laserkelvin opened this issue Jul 15, 2024 · 0 comments
Open
1 of 6 tasks

[Feature request]: Refactor atomic data into joint module #253

laserkelvin opened this issue Jul 15, 2024 · 0 comments
Labels
enhancement New feature or request good first issue Good for newcomers ux User experience, quality of life changes

Comments

@laserkelvin
Copy link
Collaborator

Feature/behavior summary

For a better user/developer experience, we should aggregate all of the various atom featurization methods into a single module.

Request attributes

  • Would this be a refactor of existing code?
  • Does this proposal require new package dependencies?
  • Would this change break backwards compatibility?
  • Does this proposal include a new model?
  • Does this proposal include a new dataset?
  • Does this proposal include a new task/workflow?

Related issues

No response

Solution description

There are a few functions already contained in datatsets.utils (essentially the periodic table), which could get plucked into an datasets.atomic_data module. Another function that could get placed here is from MACE, which has the free ion energy table.

Additional notes

No response

@laserkelvin laserkelvin added enhancement New feature or request good first issue Good for newcomers ux User experience, quality of life changes labels Jul 15, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request good first issue Good for newcomers ux User experience, quality of life changes
Projects
None yet
Development

No branches or pull requests

1 participant