HaoZeke/chemparseplot: chemparseplot v0.1.0

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Authors: Rohit Goswami
Cited by: 0

Abstract

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

Fields of Study & Subjects

Computational Physics and Python Applications Machine Learning in Materials Science Data Visualization and Analytics

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
9 February 2026