feat: implement dft damping for ase calc

[caic99]

This pull request adds support for applying DFT-D3 dispersion corrections with customizable damping options to the ASE-based evaluation workflow. The main changes introduce a damping parameter to relevant methods and classes, allowing users to specify the type of damping used in DFT-D3 corrections, and update the calculator setup accordingly.

DFT-D3 Dispersion Correction Support:

• Added a damping parameter (of type Literal["d3bj", "d3zero"] | None) to DirectPredictTask and the run_ase_dptest method, enabling the selection of DFT-D3 damping schemes or disabling them. (lambench/tasks/direct/direct_tasks.py, lambench/models/ase_models.py) [1] [2] [3]
• Modified the ASE model evaluation flow to pass the damping parameter from the task to the DFT-D3 setup. (lambench/models/ase_models.py)
• Updated the calculator instantiation in run_ase_dptest to use a SumCalculator that combines the original calculator with a DFTD3 correction if damping is specified. (lambench/models/ase_models.py)
• Added necessary imports for SumCalculator and DFTD3 to support the new functionality. (lambench/models/ase_models.py)
• Updated type hints to include Literal for the new damping parameter. (lambench/models/ase_models.py, lambench/tasks/direct/direct_tasks.py) [1] [2]

[Copilot]

Pull Request Overview

This PR implements DFT-D3 dispersion correction support for ASE-based calculations by adding customizable damping options. The implementation allows users to apply different DFT-D3 damping schemes or disable dispersion corrections entirely.

• Added damping parameter to DirectPredictTask class and run_ase_dptest method with support for "d3bj", "d3zero", or None values
• Integrated DFT-D3 corrections using SumCalculator to combine base calculator with DFTD3 when damping is specified
• Updated type annotations and imports to support the new functionality

Reviewed Changes

Copilot reviewed 2 out of 2 changed files in this pull request and generated 2 comments.

File	Description
lambench/tasks/direct/direct_tasks.py	Added damping parameter to DirectPredictTask class with type hints and initialization
lambench/models/ase_models.py	Updated run_ase_dptest method to accept damping parameter and integrate DFTD3 calculator

[codecov]

Codecov Report

❌ Patch coverage is 70.00000% with 3 lines in your changes missing coverage. Please review.
✅ Project coverage is 65.89%. Comparing base (698d45f) to head (a39b9d2).
⚠️ Report is 1 commits behind head on main.

Files with missing lines	Patch %	Lines
lambench/models/ase_models.py	57.14%	3 Missing ⚠️

Additional details and impacted files

@@           Coverage Diff           @@
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  Coverage   65.88%   65.89%           
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  Files          35       35           
  Lines        1583     1589    +6     
  Branches      188      189    +1     
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+ Hits         1043     1047    +4     
- Misses        498      500    +2     
  Partials       42       42           

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[anyangml]

LGTM