fix(tf): throw errors when loc_cellnum is 0 #4180
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Fix deepmodeling#4122. Signed-off-by: Jinzhe Zeng <[email protected]>
📝 WalkthroughWalkthroughThe changes in this pull request involve the addition of error handling in the Changes
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🧹 Outside diff range and nitpick comments (1)
source/lib/src/coord.cc (1)
99-104: LGTM: Improved error handling for zero loc_cellnumThe 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_cellnumrepresents and makes the error message slightly more user-friendly.
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- source/lib/src/coord.cc (2 hunks)
🔇 Additional comments (2)
source/lib/src/coord.cc (2)
7-7: LGTM: Inclusion of error handling headerThe 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.
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1-150: Summary: Changes align well with PR objectivesThe modifications in this file effectively address the PR objective of throwing errors when
loc_cellnumis 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 ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4180 +/- ##
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- Coverage 83.46% 83.46% -0.01%
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Files 537 537
Lines 52168 52171 +3
Branches 3046 3047 +1
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Hits 43543 43543
- Misses 7678 7681 +3
Partials 947 947 ☔ View full report in Codecov by Sentry. |
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removed this pull request from the merge queue due to failed status checks
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The CI error has been submitted to data-apis/array-api-compat#186 |
Fix #4122.
Summary by CodeRabbit
New Features
Bug Fixes
compute_cell_infofunction to prevent failures due to invalid input conditions.