Issues

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

  deepmodeling/dftio#46 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Clean up non-portable example notebooks and unpublished pip command

  deepmodeling/dftio#45 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix VASP tutorial commands and parsed output paths

  deepmodeling/dftio#44 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Make mhcustom honor burn-in state and nsamples

  deepmodeling/dftio#43 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Restore vendored xitorch sampled quadrature imports

  deepmodeling/dftio#42 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix Batch.num_graphs for NumPy ptr arrays

  deepmodeling/dftio#41 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix LDOS valence-band slicing and z-scan indexing

  deepmodeling/dftio#40 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Convert atom-type arrays to scalars in feature_to_block

  deepmodeling/dftio#39 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix AtomicData registration and batched conversion crashes

  deepmodeling/dftio#38 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Allow scalar-cutoff AtomicData.from_points without atomic numbers

  deepmodeling/dftio#37 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix NumPy API mistakes in AtomicDataDict vector lengths

  deepmodeling/dftio#36 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix invalid dftio.data __all__ exports

  deepmodeling/dftio#35 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Implement or explicitly reject HDF5 output instead of silently no-oping

  deepmodeling/dftio#34 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Replace the broken Gaussian eigenvalue stub and cast Gaussian structure dtypes

  deepmodeling/dftio#33 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Reject parser root/prefix combinations that match no calculations

  deepmodeling/dftio#32 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Make RESCU eigenvalue parsing compatible with the shared writer

  deepmodeling/dftio#31 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Keep SIESTA density-matrix keys aligned with filtered blocks

  deepmodeling/dftio#30 · Filter by author njzjz opened on Jun 30, 2026

• [Code scan] Fix ABACUS NSPIN detection for spinful matrices

  deepmodeling/dftio#29 · Filter by author njzjz opened on Jun 30, 2026

• Final Etot extractor is necessary in DFTIO

  enhancement
  Enhancement

  deepmodeling/dftio#19 · Filter by author AsymmetryChou opened on Nov 2, 2025
  1

  

• parsing pyatb band data

  deepmodeling/dftio#16 · Filter by author Lonya0 opened on Aug 5, 2025

• dftio parse prefix reading folder path might cause error

  deepmodeling/dftio#14 · Filter by author Lonya0 opened on Jul 25, 2025
  1

• error in rescue parse

  deepmodeling/dftio#3 · Filter by author Franklalalala opened on Aug 12, 2024