feat:add diatomic test

[anyangml]

No description provided.

[codecov]

Codecov Report

❌ Patch coverage is 72.61905% with 46 lines in your changes missing coverage. Please review.
✅ Project coverage is 64.82%. Comparing base (217f978) to head (59cee9a).
⚠️ Report is 6 commits behind head on main.

Files with missing lines	Patch %	Lines
lambench/tasks/calculator/diatomics/diatomics.py	48.33%	30 Missing and 1 partial ⚠️
lambench/metrics/vishelper/results_fetcher.py	11.11%	8 Missing ⚠️
lambench/models/ase_models.py	40.00%	3 Missing ⚠️
lambench/metrics/post_process.py	0.00%	1 Missing and 1 partial ⚠️
lambench/metrics/utils.py	91.30%	1 Missing and 1 partial ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #424      +/-   ##
==========================================
+ Coverage   64.19%   64.82%   +0.63%     
==========================================
  Files          35       37       +2     
  Lines        1659     1831     +172     
  Branches      206      224      +18     
==========================================
+ Hits         1065     1187     +122     
- Misses        550      597      +47     
- Partials       44       47       +3     

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