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v0.1.0 - Initial working release

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@Alberto-Alive Alberto-Alive released this 03 Mar 19:51
· 6 commits to origins since this release
v0.1.0
c2a3b48

Highlights

Initial release of shiftml-workflows with a working CLI + library stack.

Added

  • shiftmlwf info and shiftmlwf predict
  • Deterministic output schema (SCHEMA_VERSION=1)
  • Stable row ordering: (source_file, frame, atom_i)
  • Per-frame cache with chunked storage and per-writer index logs
  • Atomic writes for results.* and run.json
  • Provenance (run.json) with timings and runtime metadata
  • Tests + GitHub CI scaffold
  • Example input/config plus Snakemake and AiiDA integration skeletons

Verified

  • Unit tests passing (12 passed, 1 skipped)
  • CLI smoke + prediction run successful
  • Cache reuse confirmed (cache_hits > 0 on rerun)

Notes

  • Missing cell/PBC in .xyz is normalized to non-periodic zeros and recorded as warning/provenance.
  • Upstream ShiftML may emit metatomic/torch compatibility warnings depending on environment.
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