docs(lmp): fix the usage of LAMMPS `pair_style hybrid/overlay` #4951

njzjz · 2025-09-02T14:53:02Z

As documented in https://docs.lammps.org/pair_hybrid.html, "In the pair_coeff commands, the name of a pair style must be added after the I,J type specification".

Summary by CodeRabbit

Documentation
- Updated the hybrid/overlay example for D3 dispersion to use model-specific pair_coeff entries instead of placeholders.
- Clarifies how to declare coefficients for multiple models in one configuration (e.g., Deep Potential and D3), improving accuracy and reducing setup confusion.
- Example now better reflects real-world usage without altering existing commands.
- No functional changes to the software; updates are limited to documentation examples.

As documented in https://docs.lammps.org/pair_hybrid.html, "In the pair_coeff commands, the name of a pair style must be added after the I,J type specification". Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>

coderabbitai · 2025-09-02T14:56:38Z

📝 Walkthrough

Walkthrough

A documentation update modifies the LAMMPS D3 dispersion example in doc/third-party/lammps-command.md. The pair_coeff placeholders are replaced with model-specific entries for deepmd and dispersion/d3 within a pair_style hybrid/overlay setup. No code or API changes.

Changes

Cohort / File(s)	Summary of Changes
Docs: LAMMPS D3 example `doc/third-party/lammps-command.md`	Updated pair_coeff lines in the hybrid/overlay example to explicitly reference `deepmd` and `dispersion/d3` models instead of placeholder duplicates.

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~2 minutes

Possibly related PRs

docs: add docs about LAMMPS D3 dispersion #4875 — Also updates the LAMMPS D3 dispersion documentation and the hybrid/overlay pair_coeff example, directly overlapping with this change.

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wanghan-iapcm

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coderabbitai

Actionable comments posted: 0

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Some comments are outside the diff and can’t be posted inline due to platform limitations.

⚠️ Outside diff range comments (1)

doc/third-party/lammps-command.md (1)
313-321: Version note is too lax for the ‘original’ damping keyword.

The example uses dispersion/d3 original ..., but “original” replaced the former “zero” keyword on 2Apr2025. If a user runs exactly 4Feb2025, this example will fail unless they use zero. Please either raise the minimum version to 2Apr2025 or add a parenthetical for 4Feb2025 users.

Suggested edit:
- Requires LAMMPS version 4Feb2025 or newer.
+ Requires LAMMPS version 2Apr2025 or newer.
+ (For LAMMPS 4Feb2025 specifically, use `zero` instead of `original`.)
Refs: “Added in version 4Feb2025” and “Changed in version 2Apr2025: renamed zero keyword to original”. (docs.lammps.org)

🧹 Nitpick comments (1)

doc/third-party/lammps-command.md (1)

322-324: Optional: remind users about units for dispersion/d3.

LAMMPS’ dispersion/d3 parameters require metal units; a one-line note under this example would prevent confusion if readers chose a different unit style earlier.

Source: “The compiled in parameters require the use of metal units.” (docs.lammps.org)

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📥 Commits

Reviewing files that changed from the base of the PR and between ea7f828 and 416e043.

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doc/third-party/lammps-command.md (1 hunks)

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🔇 Additional comments (1)

doc/third-party/lammps-command.md (1)

322-324: Correct hybrid/overlay pair_coeff syntax — looks good.

Including the sub-style name after the I,J types is required for hybrid/overlay; your example now follows the LAMMPS rule.
See: “In the pair_coeff commands, the name of a pair style must be added after the I,J type specification…”. (docs.lammps.org)

Copilot

Pull Request Overview

This PR fixes the documentation for LAMMPS pair_style hybrid/overlay usage by correcting the pair_coeff command syntax. The fix ensures that the pair style name is properly specified after the atom type specification, as required by LAMMPS documentation.

Corrects pair_coeff commands to include the pair style names (deepmd and dispersion/d3)
Aligns the documentation with official LAMMPS requirements for hybrid pair styles

codecov · 2025-09-02T16:17:37Z

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.28%. Comparing base (ea7f828) to head (3b32380).
⚠️ Report is 66 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4951   +/-   ##
=======================================
  Coverage   84.28%   84.28%           
=======================================
  Files         705      705           
  Lines       69085    69084    -1     
  Branches     3573     3572    -1     
=======================================
+ Hits        58229    58230    +1     
+ Misses       9715     9714    -1     
+ Partials     1141     1140    -1

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…odeling#4951) As documented in https://docs.lammps.org/pair_hybrid.html, "In the pair_coeff commands, the name of a pair style must be added after the I,J type specification".  ## Summary by CodeRabbit - Documentation - Updated the hybrid/overlay example for D3 dispersion to use model-specific pair_coeff entries instead of placeholders. - Clarifies how to declare coefficients for multiple models in one configuration (e.g., Deep Potential and D3), improving accuracy and reducing setup confusion. - Example now better reflects real-world usage without altering existing commands. - No functional changes to the software; updates are limited to documentation examples.  Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>

docs(lmp): fix the usage of LAMMPS pair_style hybrid/overlay

416e043

As documented in https://docs.lammps.org/pair_hybrid.html, "In the pair_coeff commands, the name of a pair style must be added after the I,J type specification". Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>

njzjz requested review from Copilot and wanghan-iapcm September 2, 2025 14:53

github-actions bot added the Docs label Sep 2, 2025

coderabbitai bot reviewed Sep 2, 2025

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Copilot AI reviewed Sep 2, 2025

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Merge branch 'devel' into docs-hybrid

3b32380

wanghan-iapcm approved these changes Sep 3, 2025

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wanghan-iapcm added this pull request to the merge queue Sep 3, 2025

Merged via the queue into deepmodeling:devel with commit 68ea2aa Sep 3, 2025
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docs(lmp): fix the usage of LAMMPS `pair_style hybrid/overlay` #4951

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