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)