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@wanghan-iapcm wanghan-iapcm commented Jan 17, 2024

  • strict type hint
  • allow the last dim to be variable (by setting the dim to -1)
  • remove variable def, which is not very useful.
  • _derv_c should be defined for each atom (atomic virial)

@wanghan-iapcm wanghan-iapcm changed the title fit: some issue of the output def fix: some issue of the output def Jan 17, 2024
def test_fitting_decorator(self):
nf = 2
nloc = 3
nall = 4

Check notice

Code scanning / CodeQL

Unused local variable

Variable nall is not used.
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codecov bot commented Jan 17, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (1efc7f8) 76.22% compared to head (5b31c00) 76.22%.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #3152   +/-   ##
=======================================
  Coverage   76.22%   76.22%           
=======================================
  Files         276      276           
  Lines       25631    25633    +2     
  Branches     1591     1591           
=======================================
+ Hits        19538    19540    +2     
  Misses       5162     5162           
  Partials      931      931           

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@wanghan-iapcm wanghan-iapcm merged commit 5493921 into deepmodeling:devel Jan 18, 2024
@wanghan-iapcm wanghan-iapcm deleted the mdfmt-fix-output-def branch January 18, 2024 01:26
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2 participants