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[Feature Request] Obtaining global and atomic dipole data from ab initio softwares

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Assessment

Difficulty
5/5
Estimated time
Over a week
Newbie friendliness
25/100
Issue type
Feature
Clarity
Needs clarification
Activity status
Stale
Tech stack
python
Domain
data

Research direction

The issue names no files or tests. Start by locating existing tensor-data preparation and Gaussian16 handling, then verify how DPMD units are represented; done means global and atomic dipole data can be obtained with their units clearly defined.

Written by the indexing model from the issue text.

Description

enhancement

Summary

Since in dpmd v2.0.0, tensor like dipole is supported, I am wondering if tensor data prep is under the way.

Detailed Description

I am conducting ab initio calculations based on Gaussian16. But I am not sure how to get the global and atomic dipole data including the units used in DPMD.

Dominant language
Python
Stars
254
Forks
159
Avg merge
8d 3h
Merged PRs (30d)
1

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