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
1.41k stars 487 forks source link

[Feature Request] UT for testing `exclude_types`. #3830

Closed iProzd closed 1 month ago

iProzd commented 1 month ago

Summary

UT for testing consistency between results using exclude_types and results from masked nlist.

Detailed Description

See above.

Further Information, Files, and Links

No response