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v3.0.0

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@marco-foscato marco-foscato released this 20 May 09:07
· 228 commits to main since this release
v3.0.0
493a207

What's Changed

  • Extended functionality on molecular manipulation (atom/bond editing and generation of conformers, constraints, and atom-specific tuples) and job manipulation (serial and parallel runners, evaluation and monitoring).
  • CLI with all task-related documentation accessible from "-h" option
  • Agnostic write-input-read-output (WIRO) capabilities
  • JSON-based definition of ACC jobs and computational chemistry jobs
  • Extensive refactoring or core functionality
  • Logging from log4j2
  • Upgrade to Java>17

Full Changelog: v2.2...v3.0.0

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