deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
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[Feature Request] pop method in LabeledSystem #747

Open anyangml opened 3 weeks ago

anyangml commented 3 weeks ago

Summary

To add a pop method to LabeledSystem.

Detailed Description

When we want to downsample or filter out certain frames from a system, it would be nice to modify the system in-place, so that we don't have to append to a new system. This will significantly save memory.

Further Information, Files, and Links

No response