support fparam in lmp template #1662

mingzhong15 · 2024-11-01T15:46:01Z

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      * *

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.

for more information, see https://pre-commit.ci

coderabbitai · 2024-11-01T15:50:00Z

📝 Walkthrough

Walkthrough

The changes in this pull request involve modifications to the revise_lmp_input_model function in the dpgen/generator/run.py file. An additional parameter, use_ele_temp, has been introduced to the function signature, influencing how the LAMMPS pair style input is constructed based on electron temperature settings. The logic within the function has been updated to conditionally include a fitting parameter for electron temperature when use_ele_temp is set to 1. Compatibility checks for deepmd_version have also been added, along with minor formatting and comment adjustments.

Changes

File Path	Change Summary
dpgen/generator/run.py	Updated `revise_lmp_input_model` function signature to include `use_ele_temp`. Modified logic to construct `lmp_lines` based on `use_ele_temp`. Added compatibility check for `deepmd_version`. Minor adjustments to comments and formatting.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant Function
    participant LAMMPS

    User->>Function: Call revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version, use_ele_temp)
    Function->>Function: Check use_ele_temp
    alt use_ele_temp = 1
        Function->>Function: Construct lmp_lines with fparam ${ELE_TEMP}
    else use_ele_temp = 0
        Function->>Function: Construct lmp_lines without changes
    end
    Function->>LAMMPS: Output lmp_lines

📜 Recent review details

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Review profile: CHILL

📥 Commits

Reviewing files that changed from the base of the PR and between 47a23b3 and 4f9d0e5.

📒 Files selected for processing (1)

dpgen/generator/run.py (6 hunks)

🔇 Additional comments (3)

dpgen/generator/run.py (3)

1008-1010: LGTM: Function signature updated correctly.

The addition of use_ele_temp parameter with a default value of 0 maintains backward compatibility while enabling the new fparam functionality.

1019-1033: LGTM: Electron temperature handling implemented correctly.

The implementation properly handles electron temperature by:

Checking use_ele_temp flag
Adding fparam ${ELE_TEMP} to the pair_style command when use_ele_temp=1
Maintaining the original behavior when use_ele_temp=0

The code aligns with the PR objectives to support fparam in the LAMMPS template.

Line range hint 1008-1033: Verify the impact of the changes.

Let's verify that all callers of this function pass the correct use_ele_temp value.

✅ Verification successful

Let me analyze the callers of revise_lmp_input_model to verify if we need more context.

Let me check where use_ele_temp is defined and how it's passed down to these calls.

Based on the gathered information, I can now provide the final response:

The use_ele_temp parameter is properly handled throughout the codebase

The parameter is:

Consistently initialized from configuration with jdata.get("use_ele_temp", 0) defaulting to 0
Properly passed down to all calls of revise_lmp_input_model
Used correctly with validation checks in multiple places
Has clear logic paths for all its possible values (0, 1, 2)

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Search for all calls to revise_lmp_input_model
rg -A 5 "revise_lmp_input_model\("

Length of output: 2765

Script:

#!/bin/bash
# Let's check the context of the callers in dpgen/generator/run.py to see how use_ele_temp is determined
rg -B 10 -A 2 "lmp_lines = revise_lmp_input_model" dpgen/generator/run.py

Length of output: 1793

Script:

#!/bin/bash
# Search for where use_ele_temp is defined and initialized
rg -B 5 "use_ele_temp\s*=" dpgen/generator/run.py

Length of output: 4918

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njzjz · 2024-11-15T03:33:43Z

I found this PR is not merged into the devel branch.

#1662 was wrongly merged into master.  ## Summary by CodeRabbit - **New Features** - Enhanced input generation for LAMMPS to accommodate electron temperature settings. - Added a new parameter, `use_ele_temp`, for improved flexibility in input handling. - **Bug Fixes** - Ensured correct retrieval and passing of the `use_ele_temp` value during model deviation tasks.

mingzhong15 and others added 2 commits November 1, 2024 23:41

support fparam in lmp template

27b6087

[pre-commit.ci] auto fixes from pre-commit.com hooks

4f9d0e5

for more information, see https://pre-commit.ci

njzjz linked an issue Nov 2, 2024 that may be closed by this pull request

When running dpgen, how can I add fparam after pair_style if I provide the lammps input file myself? #1608

Closed

wanghan-iapcm approved these changes Nov 4, 2024

View reviewed changes

wanghan-iapcm merged commit 6943db5 into deepmodeling:master Nov 4, 2024
2 of 5 checks passed

njzjz mentioned this pull request Nov 15, 2024

merge #1662 to devel #1669

Merged

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support fparam in lmp template #1662

support fparam in lmp template #1662

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support fparam in lmp template #1662

support fparam in lmp template #1662

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mingzhong15 commented Nov 1, 2024 • edited by coderabbitai bot Loading

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coderabbitai bot commented Nov 1, 2024 • edited Loading

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njzjz commented Nov 15, 2024

mingzhong15 commented Nov 1, 2024 •

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