deepmodeling/dftio

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dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.

Stars: 16
Forks: 14
Open beginner issues: 0
Indexed issues: 22

Dominant language: Jupyter Notebook
License: MIT
Last GitHub push: Dec 18, 2025
Latest indexed: Sep 15, 2026
Contributing guide: Contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed
PR merge metrics: No merged PRs in 30d

Beginner friendly Everything

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22 open issues indexed

[Code scan] Align Python 3.12 support with pinned h5py wheels Open

Difficulty 3/5 1-2 days Newbie friendliness 64/100

deepmodeling/dftio#46 · Opened Jun 30, 2026
[Code scan] Clean up non-portable example notebooks and unpublished pip command Open

Difficulty 3/5 1-2 days Newbie friendliness 68/100

deepmodeling/dftio#45 · Opened Jun 30, 2026
[Code scan] Fix VASP tutorial commands and parsed output paths Open

Difficulty 2/5 1-2 days Newbie friendliness 78/100

deepmodeling/dftio#44 · Opened Jun 30, 2026
[Code scan] Make mhcustom honor burn-in state and nsamples Open

Difficulty 2/5 1-3 hours Newbie friendliness 88/100

deepmodeling/dftio#43 · Opened Jun 30, 2026
[Code scan] Restore vendored xitorch sampled quadrature imports Open

Difficulty 2/5 1-3 hours Newbie friendliness 75/100

deepmodeling/dftio#42 · Opened Jun 30, 2026
[Code scan] Fix Batch.num_graphs for NumPy ptr arrays Open

Difficulty 1/5 Under an hour Newbie friendliness 88/100

deepmodeling/dftio#41 · Opened Jun 30, 2026
[Code scan] Fix LDOS valence-band slicing and z-scan indexing Open

Difficulty 2/5 Half a day Newbie friendliness 75/100

deepmodeling/dftio#40 · Opened Jun 30, 2026
[Code scan] Convert atom-type arrays to scalars in feature_to_block Open

Difficulty 2/5 1-3 hours Newbie friendliness 84/100

deepmodeling/dftio#39 · Opened Jun 30, 2026
[Code scan] Fix AtomicData registration and batched conversion crashes Open

Difficulty 3/5 1-2 days Newbie friendliness 68/100

deepmodeling/dftio#38 · Opened Jun 30, 2026
[Code scan] Allow scalar-cutoff AtomicData.from_points without atomic numbers Open

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

deepmodeling/dftio#37 · Opened Jun 30, 2026
[Code scan] Fix NumPy API mistakes in AtomicDataDict vector lengths Open

Difficulty 2/5 1-3 hours Newbie friendliness 85/100

deepmodeling/dftio#36 · Opened Jun 30, 2026
[Code scan] Fix invalid dftio.data __all__ exports Open

Difficulty 1/5 Under an hour Newbie friendliness 90/100

deepmodeling/dftio#35 · Opened Jun 30, 2026
[Code scan] Implement or explicitly reject HDF5 output instead of silently no-oping Open

Difficulty 2/5 1-3 hours Newbie friendliness 65/100

deepmodeling/dftio#34 · Opened Jun 30, 2026
[Code scan] Replace the broken Gaussian eigenvalue stub and cast Gaussian structure dtypes Open

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

deepmodeling/dftio#33 · Opened Jun 30, 2026
[Code scan] Reject parser root/prefix combinations that match no calculations Open

Difficulty 1/5 1-3 hours Newbie friendliness 84/100

deepmodeling/dftio#32 · Opened Jun 30, 2026
[Code scan] Make RESCU eigenvalue parsing compatible with the shared writer Open

Difficulty 2/5 1-3 hours Newbie friendliness 82/100

deepmodeling/dftio#31 · Opened Jun 30, 2026
[Code scan] Keep SIESTA density-matrix keys aligned with filtered blocks Open

Difficulty 2/5 1-3 hours Newbie friendliness 88/100

deepmodeling/dftio#30 · Opened Jun 30, 2026
[Code scan] Fix ABACUS NSPIN detection for spinful matrices Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

deepmodeling/dftio#29 · Opened Jun 30, 2026
Final Etot extractor is necessary in DFTIO Open

enhancement

deepmodeling/dftio#19 · 1 comment · 1 assignee · Opened Nov 2, 2025
parsing pyatb band data Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

deepmodeling/dftio#16 · Opened Aug 5, 2025
dftio parse prefix reading folder path might cause error Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

deepmodeling/dftio#14 · 1 comment · Opened Jul 25, 2025
error in rescue parse Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

deepmodeling/dftio#3 · Opened Aug 12, 2024

deepmodeling/dftio

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