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@Linux-cpp-lisp Linux-cpp-lisp released this 09 May 18:28
· 1413 commits to main since this release
v0.3.0
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Learn about vigilant mode.

[0.3.0] - 2021-05-07

Added

  • Sub-builders can be skipped in instantiate by setting them to None
  • More flexible model initialization
  • Add MD w/ Nequip-ASE-calculator + run-MD script w/ custom Nose-Hoover

Changed

  • PBC must be explicit if a cell is provided
  • Training now uses atomic file writes to avoid corruption if interupted
  • feature_embedding renamed to chemical_embedding in default models

Fixed

  • BesselBasis now works on GPU when trainable=False
  • Dataset extra_fixed_fields are now added even if get_data() returns AtomicData objects
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