fix: zbl rcut, sel #4335
fix: zbl rcut, sel #4335
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📝 WalkthroughWalkthroughThe changes in this pull request focus on the Changes
Sequence Diagram(s)sequenceDiagram
participant User
participant Descriptor
participant PairTabAtomicModel
User->>Descriptor: Request rcut and sel
Descriptor->>Descriptor: get_rcut()
Descriptor->>Descriptor: get_sel()
Descriptor-->>User: Return rcut, sel
User->>PairTabAtomicModel: Create with rcut, sel
📜 Recent review detailsConfiguration used: CodeRabbit UI 📒 Files selected for processing (1)
🔇 Additional comments (1)deepmd/pt/model/model/__init__.py (1)
The change to use Let's verify that these methods return the same values as before: ✅ Verification successfulLet me gather more information to verify the descriptor methods implementation. Let me check the base descriptor implementation since we found the relevant files. Let me check the actual descriptor implementation that inherits from DescriptorBlock since we can see the abstract methods are defined but need to verify the concrete implementation. Let me check one of the concrete implementations to verify how these methods are implemented. Based on the code analysis, I can now generate the final response: ✓ Verified: Descriptor methods correctly provide rcut and sel values The change to use
🏁 Scripts executedThe following scripts were executed for the analysis: Script: #!/bin/bash
# Description: Verify that the descriptor methods return consistent values
# Search for any direct access to rcut and sel in descriptor parameters
rg -A 2 'descriptor\["(rcut|sel)"\]'
# Search for the implementation of get_rcut and get_sel methods
ast-grep --pattern 'def get_(rcut|sel)' -A 5
Length of output: 489 Script: #!/bin/bash
# Search for descriptor class definitions and their methods
ast-grep --pattern 'class $_ {
$$$
get_rcut($$$) {
$$$
}
$$$
}'
ast-grep --pattern 'class $_ {
$$$
get_sel($$$) {
$$$
}
$$$
}'
# Search for any descriptor-related files
fd descriptor
Length of output: 1913 Script: #!/bin/bash
# Check the base descriptor implementation in PyTorch
cat deepmd/pt/model/descriptor/base_descriptor.py
# Also check the descriptor implementation
cat deepmd/pt/model/descriptor/descriptor.py
Length of output: 8263 Script: #!/bin/bash
# Search for classes that inherit from DescriptorBlock
rg -l "class.*\(.*DescriptorBlock.*\)"
# Let's also check the dpmodel descriptor since it might be the base implementation
cat deepmd/dpmodel/descriptor/descriptor.py
Length of output: 6150 Script: #!/bin/bash
# Check the SE_T implementation as an example
cat deepmd/pt/model/descriptor/se_t.py
# Also check the original implementation that's being modified
cat deepmd/pt/model/model/__init__.py
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4335 +/- ##
=======================================
Coverage 84.51% 84.51%
=======================================
Files 575 575
Lines 53398 53398
Branches 3059 3059
=======================================
Hits 45129 45129
Misses 7306 7306
Partials 963 963 ☔ View full report in Codecov by Sentry. |
Summary by CodeRabbit
get_zbl_modelfunction for better encapsulation.