fix: make sure head can be used in DeepPot
#4312
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Actionable comments posted: 0
🧹 Outside diff range and nitpick comments (2)
deepmd/calculator.py (2)
90-92: LGTM! Consider documenting the supported kwargs.The forwarding of
**kwargstoDeepPotcorrectly enables theheadparameter to be passed through. However, it would be helpful to document the supported kwargs in the class docstring, particularly mentioning theheadparameter for multitask models.Add to the class docstring:
Parameters ---------- model : Union[str, Path] path to the model label : str, optional calculator label, by default "DP" type_dict : dict[str, int], optional mapping of element types and their numbers, best left None and the calculator will infer this information from model, by default None neighbor_list : ase.neighborlist.NeighborList, optional The neighbor list object. If None, then build the native neighbor list. + **kwargs : + Additional arguments passed to DeepPot. For multitask models, + the 'head' parameter must be specified.
Line range hint
102-106: Fix inconsistency in default properties parameter.There's a discrepancy between:
- The docstring shows
["energy", "forces", "stress"]- The actual parameter default is
["energy", "forces", "virial"]- The method computes both virial and stress
This inconsistency could lead to confusion. The default properties should match the docstring and implementation.
Apply this fix:
def calculate( self, atoms: Optional["Atoms"] = None, - properties: list[str] = ["energy", "forces", "virial"], + properties: list[str] = ["energy", "forces", "stress", "virial"], system_changes: list[str] = all_changes, ):
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📒 Files selected for processing (1)
deepmd/calculator.py(1 hunks)
🔇 Additional comments (1)
deepmd/calculator.py (1)
90-92: Verify head parameter handling in DeepPot.
Let's confirm that the head parameter is properly handled by the underlying DeepPot class.
✅ Verification successful
Based on the search results, I can now provide a final response:
The head parameter is properly supported in PyTorch backend only
The head parameter is a PyTorch-specific feature that allows selecting a specific task head in multi-task models. This is documented in multiple places:
- It's an optional parameter in
deepmd/pt/infer/deep_eval.py - The docstring explicitly states "(Supported backend: PyTorch) Task head to test if in multi-task mode"
- The parameter is properly passed through the inference chain in PyTorch implementation
The kwargs forwarding in the reviewed code is correct and necessary to support this functionality in the PyTorch backend.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Check DeepPot implementation for head parameter handling
# Search for head parameter usage in DeepPot class
echo "Searching for head parameter handling in DeepPot..."
ast-grep --pattern 'class DeepPot {
$$$
def __init__($$$) {
$$$
head $$$
$$$
}
$$$
}'
# Search for head-related assertions or validations
echo "Searching for head-related assertions..."
rg -l "head.*must.*set" --type py
Length of output: 347
Script:
#!/bin/bash
# Let's try a different approach to find head parameter handling
# Search for DeepPot class definition and initialization
echo "Searching for DeepPot class definition..."
rg "class DeepPot" -A 20 --type py
# Search for head parameter in method signatures or docstrings
echo "Searching for head parameter mentions..."
rg "head" --type py -C 3
# Look for parameter documentation
echo "Searching in documentation..."
fd README.md --exec cat {}
Length of output: 142981
Script:
#!/bin/bash
# Let's search for head parameter handling in DeepPot class implementation
echo "Searching for DeepPot initialization and head parameter usage..."
rg -A 10 "class DeepPot" --type py
# Search for head parameter in DeepPot docstring
echo "Searching for head parameter documentation..."
rg "head.*:.*param" --type py
# Search for head parameter usage in tests
echo "Searching for head parameter usage in tests..."
rg "DeepPot.*head" --type py
Length of output: 1058
Script:
#!/bin/bash
# Let's check the inheritance chain and base class implementation
echo "Checking DeepEval base class..."
rg -A 20 "class DeepEval" --type py
# Check the actual initialization and parameter passing
echo "Checking DeepPot initialization implementation..."
rg -B 5 -A 10 "__init__.*DeepPot" --type py
# Look for head parameter usage in DeepEval
echo "Checking head parameter usage in DeepEval..."
rg "head.*=.*kwargs\.get" --type py
Length of output: 10290
Script:
#!/bin/bash
# Let's check the actual implementation of head parameter handling
echo "Checking head parameter handling in DeepEval..."
rg -B 5 -A 15 "def __init__.*DeepEval" --type py
# Check for head parameter in model initialization
echo "Checking model initialization with head parameter..."
rg -B 2 -A 5 "head.*=.*kwargs" --type py
# Check for head parameter documentation
echo "Checking head parameter documentation..."
rg -A 3 "head.*:.*Optional.*str" --type py
Length of output: 1365
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4312 +/- ##
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- Coverage 84.42% 84.28% -0.15%
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Files 570 570
Lines 53078 53078
Branches 3054 3050 -4
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- Hits 44810 44735 -75
- Misses 7309 7384 +75
Partials 959 959 ☔ View full report in Codecov by Sentry. |
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@wangzyphysics By the way, I apologize for any inconvenience you experienced with the example. I have updated the example, and you can use an external freeze method as a temporary workaround. Thank you for identifying this issue. Regarding the interface itself, we indeed need to add this variable. Let's address and fix it within this PR. |
Following the example mentioned here , I first select a
headand put it intoDPCalculatorbut encounter the error like this:The variable named
headofDPCalculatoris not being used inDeepPotwhich directly leads to this error.Summary by CodeRabbit
New Features
headparameter for initialization.Bug Fixes