fix(tf): throw errors when loc_cellnum is 0

[njzjz]

Fix #4122.

Summary by CodeRabbit

• New Features

  • Enhanced error handling in the computation process, providing clearer error messages for invalid local cell numbers.

• Bug Fixes

  • Improved robustness of the compute_cell_info function to prevent failures due to invalid input conditions.

[coderabbitai]

📝 Walkthrough

Walkthrough

The changes in this pull request involve the addition of error handling in the compute_cell_info function within the coord.cc file. A new header file, errors.h, is included to facilitate this. A conditional check is introduced to ensure that the computed loc_cellnum is positive; if not, a deepmd::deepmd_exception is thrown with a specific error message regarding the local cell number, indicating a potential issue with a periodic boundary condition box.

Changes

File	Change Summary
source/lib/src/coord.cc	Added #include "errors.h"; introduced error handling in compute_cell_info to check loc_cellnum and throw an exception if it is non-positive.

Assessment against linked issues

Objective	Addressed	Explanation
Ensure clear error message for zero box input (related to issue #4122)	✅

Suggested reviewers

• wanghan-iapcm
• iProzd

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[coderabbitai]

Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (1)

source/lib/src/coord.cc (1)

99-104: LGTM: Improved error handling for zero loc_cellnum

The added check for loc_cellnum (cell_info[21]) effectively addresses the PR objective. The error message is informative and helps users identify the potential cause of the issue.

A minor suggestion to enhance the error message:

Consider adding more context to the error message. For example:

-        "loc_cellnum should be positive but is " +
-        std::to_string(cell_info[21]) +
-        ". You may give a PBC box with zero volume.");
+        "Invalid local cell number (loc_cellnum): expected a positive value, but got " +
+        std::to_string(cell_info[21]) +
+        ". This may occur if you provided a periodic boundary condition (PBC) box with zero volume.");

This change provides more context about what loc_cellnum represents and makes the error message slightly more user-friendly.

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between ad8bebe and 9f40295.

📒 Files selected for processing (1)

• source/lib/src/coord.cc (2 hunks)

🔇 Additional comments (2)

source/lib/src/coord.cc (2)

7-7: LGTM: Inclusion of error handling header

The addition of the "errors.h" header is appropriate for the new error handling mechanism introduced in this PR. This change aligns well with the objective of improving error feedback for users.

---

Line range hint 1-150: Summary: Changes align well with PR objectives

The modifications in this file effectively address the PR objective of throwing errors when loc_cellnum is 0. The implementation is focused and minimal, adding proper error handling without introducing unnecessary changes. This approach improves the feedback to users when encountering issues related to zero volume periodic boundary condition boxes, as described in the linked issue #4122.

The changes are well-implemented and should help prevent confusion caused by misleading "invalid configuration argument" errors in CUDA operations when zero box inputs are provided.

[codecov]

Codecov Report

Attention: Patch coverage is 0% with 3 lines in your changes missing coverage. Please review.

Project coverage is 83.46%. Comparing base (ad8bebe) to head (9f40295).
Report is 5 commits behind head on devel.

Files with missing lines	Patch %	Lines
source/lib/src/coord.cc	0.00%	3 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4180      +/-   ##
==========================================
- Coverage   83.46%   83.46%   -0.01%     
==========================================
  Files         537      537              
  Lines       52168    52171       +3     
  Branches     3046     3047       +1     
==========================================
  Hits        43543    43543              
- Misses       7678     7681       +3     
  Partials      947      947              

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[njzjz]

The CI error has been submitted to data-apis/array-api-compat#186

[njzjz]

Or shall we drop Python 3.8 support? Python 3.8 has reached EOL