feat:add diatomic test

[anyangml]

No description provided.

[codecov]

Codecov Report

❌ Patch coverage is 72.13115% with 51 lines in your changes missing coverage. Please review.
✅ Project coverage is 64.98%. Comparing base (217f978) to head (0b080bf).
⚠️ Report is 1 commits behind head on main.

Files with missing lines	Patch %	Lines
lambench/tasks/calculator/diatomics/diatomics.py	45.31%	35 Missing ⚠️
lambench/metrics/vishelper/results_fetcher.py	11.11%	8 Missing ⚠️
lambench/metrics/utils.py	86.36%	0 Missing and 3 partials ⚠️
lambench/models/ase_models.py	0.00%	3 Missing ⚠️
lambench/metrics/post_process.py	0.00%	1 Missing and 1 partial ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #424      +/-   ##
==========================================
+ Coverage   64.19%   64.98%   +0.78%     
==========================================
  Files          35       37       +2     
  Lines        1659     1842     +183     
  Branches      206      222      +16     
==========================================
+ Hits         1065     1197     +132     
- Misses        550      597      +47     
- Partials       44       48       +4     

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