deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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feat(tf): pass rcut to PairTab #3794

Closed njzjz closed 1 month ago

njzjz commented 1 month ago

Fix #1895. Fix #1973.

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent changes introduce an additional rcut parameter to the PairTab constructor in multiple files within the deepmd module. This enhancement ensures the short-range table's validity and smooths the potential at the cutoff distance. It also addresses the requirement for the ZBL potential to decay to zero at rcut.

Changes

Files Change Summary
deepmd/tf/model/model.py Updated Model class constructor to pass rcut to PairTab.
deepmd/tf/model/pairtab.py Modified SomeClass constructor to include rcut in PairTab initialization.
deepmd/utils/pair_tab.py Added rcut parameter to PairTab class constructor and reinit function.
deepmd/tf/model/ener.py Enhanced SomeClass constructor to handle srtab_name and initialize related attributes including rcut.

Assessment against linked issues

Objective Addressed Explanation
Validity check of the short-range table and smoothing it (#1895)
Automatically decay ZBL potential energy to zero at rcut (#1973)

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codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.58%. Comparing base (42724ce) to head (0eb82a9). Report is 1 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3794 +/- ## ======================================= Coverage 82.58% 82.58% ======================================= Files 515 515 Lines 48806 48806 Branches 2983 2982 -1 ======================================= Hits 40308 40308 Misses 7587 7587 Partials 911 911 ```

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