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Prefer explicit unwrapped coordinates in pySED 3.0 trajectory readers - #104
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Tingliangstu merged 1 commit intoNov 6, 2026
Merged
Tingliangstu merged 1 commit into
Tingliangstu merged 1 commit into
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Tingliangstu
merged commit Nov 6, 2026
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codex/pysed-3.0-architecture
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GPUMD XYZ previously ignored
unwrapped_position, and LAMMPS text dumps preferredx y zeven whenxu yu zuwere available. Prefer explicit unwrapped coordinates in both readers andunwrapped_coordinatesin NetCDF; retain the original-coordinate fallback when those fields are absent. Reject incomplete unwrapped fields.Report the coordinate choice only when an explicit unwrapped field is used:
Each run prints only its applicable line. Update the manual with GPUMD/LAMMPS output commands and the same selection rules.
The text-cache schema advances to version 3 so previous conversions are rebuilt once. SED computation and normalization are unchanged; there is no new input parameter or on-the-fly unwrapping.
Validation:
pysed: 42 focused tests passed, including 106 subtests, with CPU threads limited to one. The optional CuPy test was excluded.Only source, documentation, and necessary tests are included.