Changelog

Release 1.2.0

New Features:

  • Add a mechanism to stop multiple Puffins

  • Generate PID based on UUID, allowing to run multiple Puffins on the same filesystem

New Jobs:

  • Double ended reaction step refinement.

Further changes:

  • Various bugfixes and improvements

Release 1.1.0

New Features:
  • Support for stable intermediate complexes and barrier-less reactions

    • Strongly interacting complexes containing multiple structures are now saved in the database.

    • Spontaneous barrier-less associations detected during reaction probing are now considered barrier-less reactions.

    • Uphill barrier-less dissociations may be probed.

    • All structures visited during reaction probing may be saved in the database if required.

New Jobs:
  • Open source (SCINE-based) jobs

    • Elementary step refinement starting from a previously optimized transition state

    • Conceptual DFT property calculation

    • QM/MM force calculation

    • Barrier-less dissociation probing

  • New interfaced programs

    • SCINE Swoose

Release 1.0.0

Initial Features:
  • Runs as a daemon

    • With possible graceful timeout/shutdown after a user-defined time

    • With automatic cleaning of failed jobs

    • With a tolerance for database disconnects at the end of jobs

  • Provides a containerized version

    • Usable with Docker, Podman, and Singularity

    • Includes/installs all open source programs

Initial Jobs:
  • Open source (SCINE-based) jobs

    • Conformer generation

    • Artificial force induced reactions (AFIR) optimization

    • Bond order generation

    • Geometry optimization

    • Hessian generation incl. thermo chemistry

    • IRC scan

    • Reactive complex reaction probing (using AFIR, NT1, NT2)

    • Single point calculations

    • Transition state optimization

  • Specialized jobs:

    • Gaussian: partial charges - charge model 5 (CM5)

    • Orca: geometry optimization

    • Turbomole: geometry optimization

    • Turbomole: single point

    • Turbomole: Hessian

    • RDKit: conformer generation

Initially interfaced programs used in calculations:

  • SCINE Molassembler

  • SCINE Readuct

  • SCINE Sparrow

  • Serenity (v1.4, via SCINE Serenity Wrapper)

  • XTB (v6.4.1, via SCINE XTB Wrapper)

  • Orca (v4.1.X, v4.2.X)

  • Turbomole (v7.x.x)

  • Gaussian (g09 Rev. D.01)