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v0.17.0

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@amkrajewski amkrajewski released this 20 Jan 01:00
v0.17.0
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Major Changes:

  • Codebase overhaul for compatibility with new versions of Python, with 3.9 being dropped while 3.12 and 3.13 are added. The 3.14 is already supported by the pysipfenn core functionalities, including all featurizers, per partial tests; however at the time of this release a couple dependencies do not support it yet.
  • Codebase overhaul for compatibility with new versions of core dependencies including (1) spglib bumped from fixed 2.0.2 to >=2.5.0, (2) transition to numpy 2, i.e. from >=1.25.0,<2.0.0 to numpy>=2.0.0, (3) and consequentially to onnxruntime >=1.20.0 with onnxscript, and (4) current torch at >=2.7.0.

Minor Changes:

  • Test suite overhaul with QoL improvements and lover resources utilization that should allow for running on smaller runners.
  • Documentation and code comments updates.

Full Changelog: v0.16.3...v0.17.0

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