chore(pt): Change the type of do_message_passing from int to bool in DeepPotPT and DeepSpinPT classes
#4391
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…l` in `DeepPotPT` and `DeepSpinPT` classes Fix deepmodeling#4366. * Update the type of `do_message_passing` to `bool` in the `DeepPotPT` class and `init` method in `source/api_cc/include/DeepPotPT.h` and `source/api_cc/src/DeepPotPT.cc` * Update the type of `do_message_passing` to `bool` in the `DeepSpinPT` class and `init` method in `source/api_cc/include/DeepSpinPT.h` and `source/api_cc/src/DeepSpinPT.cc`
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- source/api_cc/include/DeepPotPT.h: Language not supported
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- source/api_cc/src/DeepSpinPT.cc: Language not supported
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Actionable comments posted: 0
🧹 Outside diff range and nitpick comments (2)
source/api_cc/include/DeepSpinPT.h (1)
260-260: Update comment to use boolean terminology.The comment still uses numeric values ("1:dpa2 model 0:others") despite the boolean type change. Consider updating it to use boolean terminology for clarity:
- bool do_message_passing; // 1:dpa2 model 0:others + bool do_message_passing; // true: dpa2 model, false: otherssource/api_cc/src/DeepSpinPT.cc (1)
Line range hint
253-255: Consider tracking unsupported spin model features.There are multiple commented sections indicating that certain spin model features are not supported yet. These should be tracked to ensure they're implemented in future updates.
Would you like me to create a GitHub issue to track the implementation of these unsupported features? The issue would include:
- List of pending implementations (virial calculations)
- Affected methods and their locations
- Dependencies and requirements
Also applies to: 308-310, 419-421, 451-453
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Review profile: CHILL
📒 Files selected for processing (4)
source/api_cc/include/DeepPotPT.h(1 hunks)source/api_cc/include/DeepSpinPT.h(1 hunks)source/api_cc/src/DeepPotPT.cc(2 hunks)source/api_cc/src/DeepSpinPT.cc(2 hunks)
🔇 Additional comments (8)
source/api_cc/include/DeepSpinPT.h (1)
260-260: LGTM! Type change improves type safety.
The change from int to bool is semantically correct as this variable represents a binary state.
Let's verify that all usages of this variable have been updated to handle boolean values:
✅ Verification successful
Type change is correctly implemented across the codebase
The verification shows that do_message_passing is:
- Properly declared as
boolin all header files (DeepSpinPT.h, DeepPotPT.h, DeepPotJAX.h) - Correctly used with boolean operations in implementation files
- Assigned boolean values from
toBool()andget_scalar<bool>conversions
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Search for any remaining integer comparisons with do_message_passing
rg -p "do_message_passing\s*(==|!=)\s*[0-9]" source/
Length of output: 54
Script:
#!/bin/bash
# Let's search for all usages of do_message_passing to verify the changes
rg -p "do_message_passing" source/
Length of output: 815
source/api_cc/include/DeepPotPT.h (1)
338-338: LGTM! Consider updating the comment to reflect boolean values.
The change from int to bool is appropriate as it better represents the binary nature of the flag. However, the comment could be updated to use boolean terminology.
- bool do_message_passing; // 1:dpa2 model 0:others
+ bool do_message_passing; // true:dpa2 model false:othersLet's verify the usage of this variable in the implementation:
✅ Verification successful
The type change from int to bool is safe and the comment update suggestion is valid
The verification shows that do_message_passing is:
- Initialized from boolean values (
get_scalar<bool>ortoBool()) - Only used in conditional statements (
ifchecks) - No arithmetic operations or integer-specific usage found
The original review comment's suggestion to update the comment style is valid, while the type change is safe and consistent with the actual usage in the codebase.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Check how do_message_passing is used in the implementation
# Look for any arithmetic operations or integer-specific usage
# Search in source files
rg -A 3 "do_message_passing" source/api_cc/src/
Length of output: 2863
source/api_cc/src/DeepPotPT.cc (4)
Line range hint 13-30: LGTM! Comprehensive error handling implementation.
The error handling implementation properly catches and translates different types of PyTorch exceptions (c10::Error, torch::jit::JITException, std::runtime_error) with clear error messages.
Line range hint 39-43: LGTM! Improved constructor error handling.
The try-catch block ensures proper cleanup in case of initialization failures, preventing resource leaks.
174-174: LGTM! Simplified message passing condition checks.
The changes correctly implement the transition from integer to boolean type for do_message_passing, making the code more idiomatic and type-safe.
Also applies to: 237-237
Line range hint 1-1: Verify consistent usage of do_message_passing across the codebase.
Let's ensure all usages of do_message_passing have been updated to use boolean operations.
✅ Verification successful
All usages of do_message_passing have been properly updated to use boolean type
The verification shows that:
- No integer comparisons with
do_message_passingremain in the codebase - All declarations consistently use
booltype - All assignments use boolean values or
.toBool()conversions - All conditionals use boolean context (
if (do_message_passing))
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Search for any remaining integer comparisons with do_message_passing
rg -p "do_message_passing\s*(==|!=)\s*[0-9]" || echo "No integer comparisons found"
# Search for all usages of do_message_passing to verify the changes are complete
rg -p "do_message_passing"
Length of output: 921
source/api_cc/src/DeepSpinPT.cc (2)
Line range hint 13-30: LGTM! Enhanced error handling with better context.
The error handling improvements provide better debugging capabilities by catching specific PyTorch exceptions and adding descriptive prefixes to error messages.
182-182: LGTM! Simplified boolean conditions.
The changes align with the PR objective, converting do_message_passing comparisons from integer to boolean evaluation. This improves code readability while maintaining the same functionality.
Also applies to: 237-237
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4391 +/- ##
==========================================
- Coverage 84.54% 84.50% -0.04%
==========================================
Files 597 604 +7
Lines 56816 56944 +128
Branches 3486 3487 +1
==========================================
+ Hits 48036 48122 +86
- Misses 7653 7697 +44
+ Partials 1127 1125 -2 ☔ View full report in Codecov by Sentry. 🚨 Try these New Features:
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Fix #4366.
do_message_passingtoboolin theDeepPotPTclass andinitmethod insource/api_cc/include/DeepPotPT.handsource/api_cc/src/DeepPotPT.ccdo_message_passingtoboolin theDeepSpinPTclass andinitmethod insource/api_cc/include/DeepSpinPT.handsource/api_cc/src/DeepSpinPT.ccSummary by CodeRabbit
New Features
DeepPotPTandDeepSpinPTclasses.computemethods of both classes.Bug Fixes
DeepPotPTconstructor to prevent resource leaks during initialization.Documentation