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

feat(tf): pass rcut to PairTab #3794

Merged
merged 6 commits into from
May 23, 2024
Merged

Conversation

njzjz
Copy link
Member

@njzjz njzjz commented May 18, 2024

Fix #1895. Fix #1973.

Summary by CodeRabbit

  • New Features
    • Enhanced model configurations with an optional cutoff radius (rcut) for tabulated potentials.

Fix deepmodeling#1895. Fix deepmodeling#1973.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz requested review from wanghan-iapcm and anyangml May 18, 2024 01:16
Copy link
Contributor

coderabbitai bot commented May 18, 2024

Walkthrough

The recent changes introduce an additional rcut parameter to the PairTab constructor in multiple files within the deepmd module. This enhancement ensures the short-range table's validity and smooths the potential at the cutoff distance. It also addresses the requirement for the ZBL potential to decay to zero at rcut.

Changes

Files Change Summary
deepmd/tf/model/model.py Updated Model class constructor to pass rcut to PairTab.
deepmd/tf/model/pairtab.py Modified SomeClass constructor to include rcut in PairTab initialization.
deepmd/utils/pair_tab.py Added rcut parameter to PairTab class constructor and reinit function.
deepmd/tf/model/ener.py Enhanced SomeClass constructor to handle srtab_name and initialize related attributes including rcut.

Assessment against linked issues

Objective Addressed Explanation
Validity check of the short-range table and smoothing it (#1895)
Automatically decay ZBL potential energy to zero at rcut (#1973)

Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media?

Share
Tips

Chat

There are 3 ways to chat with CodeRabbit:

  • Review comments: Directly reply to a review comment made by CodeRabbit. Example:
    • I pushed a fix in commit <commit_id>.
    • Generate unit testing code for this file.
    • Open a follow-up GitHub issue for this discussion.
  • Files and specific lines of code (under the "Files changed" tab): Tag @coderabbitai in a new review comment at the desired location with your query. Examples:
    • @coderabbitai generate unit testing code for this file.
    • @coderabbitai modularize this function.
  • PR comments: Tag @coderabbitai in a new PR comment to ask questions about the PR branch. For the best results, please provide a very specific query, as very limited context is provided in this mode. Examples:
    • @coderabbitai generate interesting stats about this repository and render them as a table.
    • @coderabbitai show all the console.log statements in this repository.
    • @coderabbitai read src/utils.ts and generate unit testing code.
    • @coderabbitai read the files in the src/scheduler package and generate a class diagram using mermaid and a README in the markdown format.

Note: Be mindful of the bot's finite context window. It's strongly recommended to break down tasks such as reading entire modules into smaller chunks. For a focused discussion, use review comments to chat about specific files and their changes, instead of using the PR comments.

CodeRabbit Commands (invoked as PR comments)

  • @coderabbitai pause to pause the reviews on a PR.
  • @coderabbitai resume to resume the paused reviews.
  • @coderabbitai review to trigger a review. This is useful when automatic reviews are disabled for the repository.
  • @coderabbitai resolve resolve all the CodeRabbit review comments.
  • @coderabbitai help to get help.

Additionally, you can add @coderabbitai ignore anywhere in the PR description to prevent this PR from being reviewed.

CodeRabbit Configration File (.coderabbit.yaml)

  • You can programmatically configure CodeRabbit by adding a .coderabbit.yaml file to the root of your repository.
  • Please see the configuration documentation for more information.
  • If your editor has YAML language server enabled, you can add the path at the top of this file to enable auto-completion and validation: # yaml-language-server: $schema=https://coderabbit.ai/integrations/schema.v2.json

Documentation and Community

  • Visit our Documentation for detailed information on how to use CodeRabbit.
  • Join our Discord Community to get help, request features, and share feedback.
  • Follow us on X/Twitter for updates and announcements.

deepmd/tf/model/model.py Fixed Show fixed Hide fixed
Copy link

codecov bot commented May 18, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.58%. Comparing base (42724ce) to head (0eb82a9).
Report is 141 commits behind head on devel.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #3794   +/-   ##
=======================================
  Coverage   82.58%   82.58%           
=======================================
  Files         515      515           
  Lines       48806    48806           
  Branches     2983     2982    -1     
=======================================
  Hits        40308    40308           
  Misses       7587     7587           
  Partials      911      911           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@njzjz njzjz marked this pull request as draft May 18, 2024 01:42
@njzjz njzjz marked this pull request as ready for review May 18, 2024 01:48
deepmd/tf/model/model.py Outdated Show resolved Hide resolved
Copy link
Contributor

@coderabbitai coderabbitai bot left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Actionable comments posted: 1

deepmd/tf/model/ener.py Show resolved Hide resolved
@njzjz njzjz requested a review from wanghan-iapcm May 20, 2024 20:19
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue May 23, 2024
Merged via the queue into deepmodeling:devel with commit ac892ce May 23, 2024
60 checks passed
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this pull request Sep 18, 2024
Fix deepmodeling#1895. Fix deepmodeling#1973.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

- **New Features**
- Enhanced model configurations with an optional cutoff radius (`rcut`)
for tabulated potentials.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
3 participants