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docs: modernize README — rewrite Usage section + absolute links for PyPI (#42) - #41
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The Usage section still showed the pre-0.3.0 ASE-integrated API (`from extxyz import read, iread, write, ExtXYZTrajectoryWriter`), which now ImportErrors: `extxyz` is a standalone parser exposing read_dicts/iread_dicts/ write_dicts + Frame, and ASE integration moved to the ase-extxyz plugin. Rewrite into: the native Frame API; ASE usage via ase.io.read/write(format= 'cextxyz') and ase_extxyz.io.ExtXYZTrajectoryWriter; and the CLI. All snippets were run against the current code.
PyPI renders the README standalone, so relative links resolve against pypi.org (e.g. pypi.org/project/extxyz/python/ase-extxyz/ -> 404) and relative image paths don't load. Point the ase-extxyz links at the GitHub tree and the benchmark figures at raw.githubusercontent.com. Fixes #42.
jameskermode
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Also folds in the fix for #42: PyPI renders the README standalone, so the relative |
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The README Usage section still showed the pre-0.3.0 ASE-integrated API:
Since v0.3.0
extxyzis a standalone parser (read_dicts/iread_dicts/write_dicts+Frame, no ASE) and ASE integration lives in thease-extxyzplugin — exactly what the README's own banner and Installation section already say, but the Usage section was never updated.Rewrites it into three accurate parts:
FrameAPI —read_dicts/iread_dicts/write_dicts,index=,use_cextxyz/use_regexflags.ase.io.read/write(..., format="cextxyz")(auto-discovered via entry point, no explicit import) andase_extxyz.io.ExtXYZTrajectoryWriterfor optimizers/dynamics.extxyz/python -m extxyz.Every snippet was executed against the current code (native round-trip, ASE plugin read/write without importing
ase_extxyz, the trajectory writer, andpython -m extxyz --help).🤖 Generated with Claude Code