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pySED v2.4.0

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@Tingliangstu Tingliangstu released this 04 Jun 11:35
· 30 commits to main since this release
v2.4.0
132a6da

Changelog

v2.4.0 - 2026-06-04

✨ Highlights

  • pySED 2.4.0 improves commensurate q-path handling, fixes triclinic supercell box handling for LAMMPS-style workflows, and ships a much more complete online manual.

⚡ Core Fixes

  • Added support for fractional q_path coordinates such as 1/3 in input_SED.in.
  • Added tolerant handling of short decimal q-path approximations, so values close to small-denominator high-symmetry points, such as 0.33333, are treated as the intended commensurate fractions. This fixes q-path precision issues around commensurate-point detection (#41).
  • Fixed incorrect supercell box handling for LAMMPS-style restricted triclinic cells by deriving the full supercell matrix, converting it to the restricted representation, and applying the matching coordinate rotation for LAMMPS data output (#48).
  • Improved primitive-cell consistency checks when comparing the expected supercell box with the trajectory box.

🧩 Workflow and Compatibility

  • Fixed and clarified links in the MoS2 starting guide and example documentation.
  • Expanded guidance for partial SED workflows, including atom-type and direction-resolved examples linked from issue #39.
  • Expanded LO-TO splitting guidance with trajectory-dependence examples linked from issue #31.

🎨 Documentation and Examples

  • Reworked the ReadTheDocs manual structure with clearer navigation for introduction, requirements, installation, starting guide, tutorials, examples, input parameters, theory, tips, publications, reference, and troubleshooting.
  • Added a full input_SED.in parameter guide to the online manual, with dedicated pages for parameter syntax, defaults, examples, and related settings.
  • Added theory and practical tips pages to the documentation, including SED formulas, commensurate q-point construction notes, Lorentzian lifetime notes, LO-TO splitting guidance, and run-script workflow tips.
  • Expanded example documentation for CNT, graphene, MoS2, silicon, phonopy references, legacy LAMMPS workflows, and Jupyter tutorials.
  • Updated the root README to point users to the expanded online manual and parameter guide.
  • Updated the publication list with additional 2026 papers and corrected publication metadata.
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