HaoZeke/chemparseplot: chemparseplot v0.1.0
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