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Releases: dssimmons-codes/AMDAT

Release version 1.0.1

31 Oct 21:04
@dssimmons dssimmons
1.0.1
7930011

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Release version 1.0.1 Latest
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AMDAT 1.0.1 — 2025-10-31

Maintenance release with cleaner versioning, lighter checkouts, and small doc/CI improvements.

Highlights

  • Automated versioning & build banner. Replaced the hand-edited src/version.h with a generated header and a small banner module so every tool prints consistent build metadata (name, SemVer, git describe/commit/branch, compiler, OpenMP). A VERSION file provides a no-git fallback for source archives.
  • Slimmer repo checkout. src/qvectors/ now ships as a single qvectors.zip that the Makefile unpacks at build time. This cuts file count substantially.
  • Docs refresh. README intro clarified; several manual pages added/updated (e.g., Manual/find_between.md, structure-factor notes, trajectory-decay doc). Legacy .docx manual removed.
  • CI & hygiene. New GitHub Actions for conda build and version checks; issue templates for cleaner bug/feature intake.

Selected changelog

  • Bump version to 1.0.1.
  • Add VERSION fallback; replace stale version.h with generated header across the codebase; add banner output.
  • Add build/conda and version-check GitHub Actions; iterative fixes for conda resolution.
  • Package qvectors as qvectors.zip; add unzip logic; fix stamp edge case.
  • Docs: new find_between page & assets; structure-factor clarifications; README enhancements.
  • Repo hygiene: issue templates; CITATION.cff touch-ups; remove legacy .docx.
  • Includes ~50–60 commits such as: “Add VERSION file…”, “more robust build with automated version.h builder”, “Test CI workflows…”, “set up qvectors.zip…”, “fix qvectors unzip when dirs missing”, “Update structure_factor.md…”, “Update trajectory_list_decay.md…”, “Delete old manual docx”, and the final “Bump version to 1.0.1”.
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Release version 1.0.0

22 Oct 14:56
@pkawak pkawak
1.0.0
4492a45

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Release version 1.0.0

AMDAT 1.0.0 — First public release!

After 15 years in active development and production, AMDAT is now public. This release opens the tool we use every day for large-scale trajectory analysis to the community.

Highlights

  • Versatile and documented CLI and input syntax
  • Example datasets & end-to-end workflows
  • Tested and used on long MD trajectories and HPC systems
  • Solid docs to get you from zero to results fast

(Install, build, license, and usage are in the README.)

Thanks

A giant thank you to all of the contributors who built, tested, and trusted AMDAT across countless studies. This would not have been possible without you. We’re excited to see new users pick it up and to see what you do with it.

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