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deepmodeling / dpgen2

2nd generation of the Deep Potential GENerator
https://docs.deepmodeling.com/projects/dpgen2/
GNU Lesser General Public License v3.0
33 stars 24 forks source link

Fix dpdata format of abacus #218

Closed zjgemi closed 5 months ago

zjgemi commented 5 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 5 months ago

Walkthrough

The recent update introduces significant enhancements to the abacus.py file, including the addition of the get_suffix_calculation function. This new function is instrumental in extracting suffix and calculation details from input data, enabling the RunFpOpAbacus class's execute method to identify the calculation type and format the output accordingly.

Changes

File Changes
abacus.py Added get_suffix_calculation(INPUT); Modified execute(...) in RunFpOpAbacus class

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codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 9.52381% with 19 lines in your changes are missing coverage. Please review.

Project coverage is 84.69%. Comparing base (8bdea14) to head (df3b538). Report is 2 commits behind head on master.

Files Patch % Lines
dpgen2/fp/abacus.py 9.52% 19 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #218 +/- ## ========================================== - Coverage 84.82% 84.69% -0.14% ========================================== Files 93 94 +1 Lines 5034 5134 +100 ========================================== + Hits 4270 4348 +78 - Misses 764 786 +22 ```

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