Changelog

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)