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merge #1662 to devel #1669

Merged
merged 1 commit into from
Nov 23, 2024
Merged

merge #1662 to devel #1669

merged 1 commit into from
Nov 23, 2024

Commits on Nov 4, 2024

  1. support fparam in lmp template (deepmodeling#1662)

    in previous version, if we use `template` in model deviation process,
    the generated LAMMPS input file would neglect fparam-dependence in DP
    model, as
    ```
    pair_style      deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq 10 out_file model_devi.out 
    pair_coeff      * *
    ```
    
    
    
    here we fixed this problem, as 
    ```
    pair_style      deepmd ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb out_freq 10 out_file model_devi.out fparam ${ELE_TEMP}
    pair_coeff      * *
    
    ```
    
    <!-- This is an auto-generated comment: release notes by coderabbit.ai
    -->
    
    ## Summary by CodeRabbit
    
    - **New Features**
    - Enhanced the LAMMPS input model to support configurations based on
    electron temperature settings.
    - Added flexibility in handling different input scenarios with the
    introduction of a new parameter.
    
    - **Bug Fixes**
    - Improved compatibility checks for the specified DeepMD version in the
    input model construction.
    
    - **Documentation**
    - Updated comments for clarity regarding the new functionality and
    parameter usage.
    
    <!-- end of auto-generated comment: release notes by coderabbit.ai -->
    
    ---------
    
    Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    mingzhong15 and pre-commit-ci[bot] authored Nov 4, 2024
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