AIMS-Factory¶

AIMS-Factory is a collection of automated workflows designed to streamline Ab Initio Multiple Spawning (AIMS) simulations and their post-processing extensions.
These workflows provide tools for trajectory continuation, analysis, and optimization within a reproducible, modular framework.

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⠀ __⠀⠀⠀⡠⡠⠀ ⠀⠀⠀    ||   ___                        
 |""|  ||     _   /\  |"""|  __                  
 |""| |"""|  |"| |""| |"""| |""|       
 |""| |"""|  |"| |""| |"""| |""|      
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 "'''"''"'""'"""''"''''"""'""'""
    WELCOME TO AIMS-FACTORY

Available Workflows¶

AIMD (Ab Initio Molecular Dynamics)¶

Extends nuclear motion beyond AIMS spawning events to explore post-spawn dynamics and relaxation pathways.

OPT (Geometry Optimization)¶

Performs local geometry optimizations starting from AIMD endpoints, identifying potential photoproducts and minima.

Additional Tools¶

Restart Management: Automated creation and submission of restart directories (r1/, r2/, …).
Monitoring Utilities: Real-time progress tracking and error detection for both AIMD and OPT runs.
Workflow Summaries: Aggregated reporting on completed, running, and errored jobs.

Developed and maintained by the Pieri Lab at UNC-Chapel Hill.