Issues

• flush() leaves stale index copies in the file: 27x bloat when flushing often

  bug
  LeMaterial/atompack#45 · Filter by author Ramlaoui opened on Aug 24, 2026

• from_ase stores ASE custom arrays as molecule-scope properties, causing schema mismatches for variable atom counts

  LeMaterial/atompack#42 · Filter by author Ramlaoui opened on Jun 22, 2026

• Support dataset-level metadata

  enhancement
  LeMaterial/atompack#41 · Filter by author Ramlaoui opened on Jun 19, 2026

• Support grouped structure records

  enhancement
  LeMaterial/atompack#40 · Filter by author Ramlaoui opened on Jun 19, 2026
  1

• refactor: simplify python batch writer without regressing throughput

  LeMaterial/atompack#28 · Filter by author Ramlaoui opened on May 10, 2026

• Simplify the different branching and write / read modes

  LeMaterial/atompack#27 · Filter by author Ramlaoui opened on May 10, 2026

• docs: Remove or implement the atompack[hf] install extra

  LeMaterial/atompack#9 · Filter by author speckhard opened on Apr 24, 2026