merge #1662 to devel #1669
merge #1662 to devel #1669
Conversation
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>
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #1669 +/- ##
==========================================
+ Coverage 49.50% 49.58% +0.08%
==========================================
Files 83 83
Lines 14818 14820 +2
==========================================
+ Hits 7336 7349 +13
+ Misses 7482 7471 -11 ☔ View full report in Codecov by Sentry. |
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🧹 Outside diff range and nitpick comments (1)
dpgen/generator/run.py (1)
1008-1010: Add docstring for the new use_ele_temp parameter.The function signature has been updated but lacks documentation for the new parameter. Consider adding parameter description:
def revise_lmp_input_model( lmp_lines, task_model_list, trj_freq, deepmd_version="1", use_ele_temp=0 ): + """ + Parameters + ---------- + use_ele_temp : int, optional + Controls electron temperature handling: + 0: Disabled (default) + 1: Enable with fparam + 2: Enable with aparam + """
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dpgen/generator/run.py(6 hunks)
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🪛 GitHub Check: codecov/patch
dpgen/generator/run.py
[warning] 1032-1032: dpgen/generator/run.py#L1032
Added line #L1032 was not covered by tests
🔇 Additional comments (2)
dpgen/generator/run.py (2)
1019-1033: LGTM! Clean implementation of electron temperature support.
The conditional logic correctly handles the electron temperature parameter by adding fparam ${ELE_TEMP} to the pair_style command when enabled. The implementation is clean and consistent with the requirements.
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🪛 GitHub Check: codecov/patch
[warning] 1032-1032: dpgen/generator/run.py#L1032
Added line #L1032 was not covered by tests
Line range hint 1303-1440: LGTM! Proper propagation of electron temperature parameter.
The electron temperature parameter is correctly propagated to the revise_lmp_input_model function calls. The implementation maintains consistency across the codebase.
|
It looks that the CI is broken again... |
#1662 was wrongly merged into master.
Summary by CodeRabbit
New Features
use_ele_temp, for improved flexibility in input handling.Bug Fixes
use_ele_tempvalue during model deviation tasks.