fix(ase): aviod duplicate stress calculation for ase calculator #4633
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📝 WalkthroughWalkthroughThe PR modifies the Changes
Sequence Diagram(s)sequenceDiagram
participant Client
participant DP as DP.calculate
Client->>DP: Call calculate(properties)
alt cell is provided
DP->>DP: Compute stress (using virial & volume)
DP-->>Client: Return stress result
else
alt "stress" in properties
DP-->>Client: Raise PropertyNotImplementedError
else
DP-->>Client: No action
end
end
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🧹 Nitpick comments (1)
deepmd/calculator.py (1)
141-150: Control flow improvement avoids duplicate stress calculationThe restructured logic now first checks for the presence of the
cellvariable before considering whether to calculate stress. This is a good optimization as it:
- Prevents unnecessary condition checking when
cellis available- Properly handles the case where stress calculation is requested but not possible
- Maintains the same functionality while making the code more efficient
Minor suggestion: Consider adding a brief comment explaining why stress calculation is only possible with a valid cell (i.e., when periodic boundary conditions are applied). This would make the logic clearer for future developers.
if cell is not None: # the usual convention (tensile stress is positive) # stress = -virial / volume + # stress calculation requires periodic boundary conditions (valid cell) stress = -0.5 * (v[0].copy() + v[0].copy().T) / atoms.get_volume() # Voigt notation self.results["stress"] = stress.flat[[0, 4, 8, 5, 2, 1]]
njzjz
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I don't get the point of this PR... Why is stress calculated when it is not in properties? And what is the relationship between the title and the change?
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4633 +/- ##
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Coverage 84.78% 84.78%
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Files 688 688
Lines 66089 66088 -1
Branches 3540 3540
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+ Hits 56032 56033 +1
+ Misses 8916 8914 -2
Partials 1141 1141 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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@njzjz It's may be some tricky point in ase calling. during one-step calculation, the calculator will magically be called twice, even if you explictly add 'stress' keyword in So I guess the ase will first call calculator with This PR fixes this and meets the efficiency test. |
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The behavior is related to this piece of code:
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So it's better to store all properties in results, anyway. |
…modeling#4633) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Revised the logic behind stress evaluation to ensure results are produced reliably when complete input is provided, and error notifications are triggered appropriately when essential data is missing. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
…modeling#4633) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Revised the logic behind stress evaluation to ensure results are produced reliably when complete input is provided, and error notifications are triggered appropriately when essential data is missing. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
…modeling#4633) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Revised the logic behind stress evaluation to ensure results are produced reliably when complete input is provided, and error notifications are triggered appropriately when essential data is missing. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
…modeling#4633) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Revised the logic behind stress evaluation to ensure results are produced reliably when complete input is provided, and error notifications are triggered appropriately when essential data is missing. <!-- end of auto-generated comment: release notes by coderabbit.ai --> (cherry picked from commit 5aa7a8f)
…modeling#4633) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Revised the logic behind stress evaluation to ensure results are produced reliably when complete input is provided, and error notifications are triggered appropriately when essential data is missing. <!-- end of auto-generated comment: release notes by coderabbit.ai --> (cherry picked from commit 5aa7a8f)
Summary by CodeRabbit