deepmodeling/dpdata

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A Python package for manipulating atomistic data of software in computational science

Stars: 254
Forks: 159
Open beginner issues: 1
Indexed issues: 10
Avg merge: 8d 3h
Merged PRs (30d): 1

Dominant language: Python
License: LGPL-3.0
Last GitHub push: Sep 12, 2026
Latest indexed: Sep 15, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed

Beginner friendly Everything

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[BUG] ABACUS SCF reader inverts coordinates for left-handed cells without transforming forces Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 76/100

deepmodeling/dpdata#1061 · Opened Sep 22, 2026
[Feature Request] Reorganize agent skills around user workflows and data contracts Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

deepmodeling/dpdata#1058 · Opened Sep 1, 2026
[Code scan] Pyright configuration excludes most format and plugin modules Open

enhancement

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

deepmodeling/dpdata#1004 · Opened Jun 30, 2026
[feature request] dpdata Fails to Convert QE AIMD Output to npy Files Open

feature request qe

Difficulty 3/5 1-2 days Newbie friendliness 45/100

deepmodeling/dpdata#901 · 4 comments · Opened Sep 22, 2025
[Feature Request] Add a controller to switch on/off registered post function rot_lower_triangular when load system from POSCAR Open

enhancement vasp

Difficulty 4/5 3-5 days Newbie friendliness 38/100

deepmodeling/dpdata#642 · Opened Apr 18, 2024
Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory Open

enhancement lammps

Difficulty 4/5 3-5 days Newbie friendliness 25/100

deepmodeling/dpdata#609 · 1 comment · Opened Feb 22, 2024
Not all energy calculated in energy.raw during 02.fp step Open

awaiting response bug vasp

Difficulty 4/5 3-5 days Newbie friendliness 35/100

deepmodeling/dpdata#566 · 2 comments · Opened May 22, 2023
ibrav > 1 not supported yet. Open

feature request qe

deepmodeling/dpdata#408 · 3 comments · 1 reaction · 1 assignee · Opened Jan 17, 2023
[Feature Request] Obtaining global and atomic dipole data from ab initio softwares Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

deepmodeling/dpdata#555 · 6 comments · Opened Sep 6, 2021
Converting gromacs data to raw files Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 25/100

deepmodeling/dpdata#143 · 1 comment · Opened Apr 24, 2021

deepmodeling/dpdata

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