Doc: Update the doc of out_dmk#7240
Open
sunliang98 wants to merge 6 commits intodeepmodeling:developfrom
Open
Conversation
There was a problem hiding this comment.
Pull request overview
Updates user-facing documentation for density-matrix output keywords, clarifying differences between develop and 3.10-LTS naming/behavior.
Changes:
- Expanded
out_dmknotes to explicitly describedevelopvs3.10-LTSkeyword/file naming differences. - Refined density-matrix documentation to distinguish gamma-only vs multi-k outputs and to mention
out_dmrmulti-k-only constraint.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 1 comment.
| File | Description |
|---|---|
| docs/parameters.yaml | Expands the out_dmk NOTE to describe develop vs 3.10-LTS keyword/file naming. |
| docs/advanced/input_files/input-main.md | Mirrors the expanded out_dmk version-difference note in the INPUT keyword reference. |
| docs/advanced/elec_properties/density_matrix.md | Adds a version-specific summary and more detailed (gamma vs multi-k) output descriptions for density-matrix docs. |
Comments suppressed due to low confidence (1)
docs/advanced/elec_properties/density_matrix.md:20
- The example file content shown below appears to be for an older density-matrix output format (it starts with the lattice name), but
ModuleIO::write_dmk()currently writes an "--- Ionic Step ... ---" header plus metadata lines before the cell info and matrix values. The example (and the following explanation of the first lines) should be updated to match the currentout_dmkfile format so users can parse it correctly.
The file content looks like:
test
5.39761
0.5 0.5 0
0.5 0 0.5
</details>
---
💡 <a href="/deepmodeling/abacus-develop/new/develop?filename=.github/instructions/*.instructions.md" class="Link--inTextBlock" target="_blank" rel="noopener noreferrer">Add Copilot custom instructions</a> for smarter, more guided reviews. <a href="https://docs.github.com/en/copilot/customizing-copilot/adding-repository-custom-instructions-for-github-copilot" class="Link--inTextBlock" target="_blank" rel="noopener noreferrer">Learn how to get started</a>.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Reminder
Linked Issue
Fix #7225
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)