Published June 23, 2022
| Version 1.0.0
Software
Open
qcscine/puffin: Release 1.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
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)
Files
qcscine/puffin-1.0.0.zip
Files
(278.5 kB)
| Name | Size | Download all |
|---|---|---|
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md5:4c8368a1f315d0bdf8a51e63a2f7ba36
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/puffin/tree/1.0.0 (URL)