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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

feat: support the deepmd-kit v3 #207

Closed zjgemi closed 6 months ago

codecov[bot] commented 6 months ago

Codecov Report

Attention: Patch coverage is 53.89610% with 71 lines in your changes are missing coverage. Please review.

Project coverage is 84.52%. Comparing base (fa4a4cf) to head (1c12011). Report is 8 commits behind head on master.

Files Patch % Lines
dpgen2/entrypoint/submit.py 20.00% 32 Missing :warning:
dpgen2/op/run_dp_train.py 62.06% 22 Missing :warning:
dpgen2/op/run_lmp.py 61.76% 13 Missing :warning:
dpgen2/op/prep_dp_train.py 69.23% 4 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #207 +/- ## ========================================== - Coverage 85.61% 84.52% -1.09% ========================================== Files 92 92 Lines 4852 4957 +105 ========================================== + Hits 4154 4190 +36 - Misses 698 767 +69 ```

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zjgemi commented 6 months ago

could you please provide an example input script for the deepmd-kit v3 dpgen?

Examples have been added in https://github.com/zjgemi/dpgen2/tree/deepmd-v3/examples/water.