qcscine/puffin: Release 1.0.0

• Main Authors: Bensberg, Moritz, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, id_orcid:0 000-0001-6257-1923, Sobez, Jan-Grimo, id_orcid:0 000-0002-3264-0622, Steiner, Miguel, id_orcid:0 000-0002-7634-7268, Türtscher, Paul, id_orcid:0 000-0002-7021-5643, Unsleber, Jan Patrick, id_orcid:0 000-0003-3465-5788, Weymuth, Thomas, id_orcid:0 000-0001-7102-7022, Reiher, Markus, id_orcid:0 000-0002-9508-1565
• Format: Software
• Language: English
• Published: CERN 2022
• Subjects: Orca
• Online Access: https://hdl.handle.net/20.500.11850/554331; https://doi.org/10.3929/ethz-b-000554331

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)