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Release Notes

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v0.1.0 - Latest

🗓️ Released: 2026-03-29

✨ Summary

A lot of foundational work has been done to clean up the original codebase into something that is more like a proper Python package. Most of the changes were on the backend, mostly to improve code organization, maintainability, and to protect against regressions with tests. Along the way, managed to make some performance improvements!

🧑‍🔬 User-Facing Changes

  • Proper argument parsing (should feel more familiar to other CLI commands).
  • Check input file for duplicate sections.
  • Faster performance on the order of 5x.
  • New "COM Values" section in full output, which reports the center of mass values for each isotopologue in the original coordinate system.
  • Added a new "Releases" section to the docs to record release notes.

🛠️ Developer-Facing Changes

  • Refactored code into more modular components for better organization and maintainability.
  • Added an extensive suite of tests to ensure coverage and prevent regressions.
  • Improved performance by eliminating redundant calls to Mendeleev.
  • Added a new "Develop" section to the docs to provide guidance for future contributors.
  • Added a new "Releases" section to the docs to record release notes.

📋 Commit Details

  • chore: Change trigger for docs build to release events (#36)
  • test(e2e): Copilot: integrate legacy test into end-to-end test (#37)
  • refactor: 38 tidy diagonalize (#44)
  • feat: Detect and report duplicate sections in parser input files (#46)
  • chore: add .github/copilot-instructions.md (#50)
  • perf(diagonalize): More efficient isotope mass lookup (#51)
  • feat(core): replace manual argparsing with argparse module (#55)
  • docs: add release notes section to docs pages (#56)

🔗 Full Changelog: v0.0.2...v0.1.0

v0.0.7

🗓️ Released: 2026-03-28

🧑‍🔬 User-Facing Changes

  • Added a COM values section to full output.

🛠️ Developer-Facing Changes

  • Refactored writer for maintainability.
  • Added and strengthened tests for writer and CSV output behavior.

📋 Commit Details

  • refactor(writer): refactor for maintainability (#32)
  • test(writer): create tests for writer (#33)
  • feature: add COM values section to full output (#34)
  • test(writer): more robust CSV output test (#35)

🔗 Full Changelog: v0.0.6...v0.0.7

v0.0.6

🗓️ Released: 2026-03-27

🧑‍🔬 User-Facing Changes

  • No user-facing behavior changes documented.

🛠️ Developer-Facing Changes

  • Added a new Develop documentation section.
  • Refactored dataframe construction logic.
  • Added tests for dataframes.py.

📋 Commit Details

  • docs(develop): add "Develop" section (#25)
  • refactor: get dataframes (#30)
  • test: add tests for dataframes.py (#31)

🔗 Full Changelog: v0.0.5...v0.0.6

v0.0.5

🗓️ Released: 2026-03-15

🧑‍🔬 User-Facing Changes

  • Faster performance in workflows that rely on diagonalization.

🛠️ Developer-Facing Changes

  • Refactored the diagonalize module and expanded test coverage.
  • Eliminated repetitive Mendeleev lookups to improve performance.

📋 Commit Details

  • Refactored and added tests to the diagonalize module; improved performance by removing repetitive Mendeleev lookups.

🔗 Full Changelog: v0.0.4...v0.0.5

v0.0.4

🗓️ Released: 2026-02-01

🧑‍🔬 User-Facing Changes

  • No user-facing behavior changes documented.

🛠️ Developer-Facing Changes

  • Refactored code into submodules for parser, diagonalization, and isotopologues.

📋 Commit Details

  • refactor(input_parser): create submodule (#13)
  • refactor(diagonalize): new submodule (#14)
  • refactor(isotopologues): create submodule (#15)
  • v0.0.4: refactor code into submodules (#16)

🔗 Full Changelog: v0.0.3...v0.0.4

v0.0.3

🗓️ Released: 2026-01-31

🧑‍🔬 User-Facing Changes

  • Improved parser behavior for syntax error handling.

🛠️ Developer-Facing Changes

  • Refactored input parser internals.

📋 Commit Details

  • refactor(input_parser): improved parsing and catching syntax errors (#7)

🔗 Full Changelog: v0.0.2...v0.0.3

v0.0.2

🗓️ Released: 2026-01-10

🧑‍🔬 User-Facing Changes

  • No user-facing changes.

🛠️ Developer-Facing Changes

  • Added tests to ensure core functionality does not break with future development.

📋 Commit Details

  • No commit details recorded for this release note.

🔗 Full Changelog: v0.0.1...v0.0.2