deepmodeling / deepmodeling/DeePTB

Support data parsing from popular DFT softwares.

Open
#150 0 comments 0 reactions 0 assignees View on GitHub
Dominant language
Python
Stars
122
Forks
36
PR merge metrics
No merged PRs in 30d

Description

### Background

Maybe Vasp or Openmx?

### Describe the solution you'd like

Just implement one other data parsing function.

### Additional Context

_No response_

Contributor guide

Open the contributing guide

Research direction

No files, tests, or existing parser entry points are named. Start by locating the current data-parsing functions in DeePTB and compare their supported formats with VASP or OpenMX outputs. Done means one additional DFT software format is parsed correctly, with its expected data made available to the package.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
data
Issue type
Feature
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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