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v1.2.0

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@HaoZeke HaoZeke released this 24 Feb 04:46
· 113 commits to main since this release
v1.2.0
a69a4dd

Added

  • HDF5 NEB reader for ChemGP output (chemparseplot.parse.trajectory.hdf5)
  • Generic trajectory NEB parser for ASE-readable formats (chemparseplot.parse.trajectory.neb)
  • Optional xyzrender backend for structure strip rendering via renderer parameter

Changed

  • Import NYSTROM_THRESHOLD from rgpycrumbs.surfaces instead of local constant
  • RMSD-R and RMSD-P landscape calculations now run concurrently
  • Uniform structure strip sizing via common bounding box
  • Requires rgpycrumbs>=1.2.0

Miscellaneous

  • versionadded directives on all public API docstrings, Zenodo DOI badge
  • Ruff linting fixes: print replaced with logging, boolean positional args, exception formatting, timezone awareness
  • prek pre-commit configuration added