How loki59484/kistwrap works
Kistwrap automates the KiSThelP chemistry engine through a Python CLI or interactive TUI. The workflow accepts a single calculation or a batch job, checks for cached work, invokes the Java engine asynchronously, and presents results as CSV-derived terminal plots. The Java sources also contain the underlying statistical-mechanics and reaction-kinetics domain model. The documented rate-constant and equilibrium wrapper pipelines remain roadmap items, so they are not represented as implemented Python stages. Relationships follow README statements and the supplied source index; Java internals were only partly sampled.
Main entry points: core.py Engine worker · tui.py Terminal dashboard · CLIinterface.java Java CLI · ChemicalSystem.java Molecular properties
Components 15
User interfaces
- CLI router
src/kistwrap/cli.py - Terminal dashboard
src/kistwrap/tui.py
Automation
- Job-file batch
src/kistwrap/core.py - Result cache
src/kistwrap/core.py - Engine worker
src/kistwrap/core.py
Chemistry engine
- Java CLI
kisthelp_engine/src/CLIinterface.java - Molecular properties
kisthelp_engine/src/ChemicalSystem.java - Statistical system
kisthelp_engine/src/InertStatisticalSystem.java - Reaction kinetics
kisthelp_engine/src/UnimolecularReaction.java - Bimolecular reactions
kisthelp_engine/src/BiMolecularReaction.java - Input detection
kisthelp_engine/src/kisthep/file/ActionOnFileRead.java - Session state
kisthelp_engine/src/Session.java
Results
- CSV results
src/kistwrap/core.py - Terminal plots
src/kistwrap/tui.py
Other components
- User
Connections 17
- User → CLI router: runs command
README.md - User → Terminal dashboard: opens dashboard
README.md - CLI router → Terminal dashboard: routes TUI
src/kistwrap/cli.py - CLI router → Engine worker: starts calculation
README.md - Terminal dashboard → Engine worker: submits work
src/kistwrap/tui.py - Engine worker → Job-file batch: parses jobs
src/kistwrap/core.py - Engine worker → Result cache: checks prior results
README.md - Engine worker → Java CLI: launches subprocess
README.md - Java CLI → Molecular properties: runs calculation
- Molecular properties → Input detection: reads chemistry input
kisthelp_engine/src/ChemicalSystem.java - Molecular properties → Statistical system: uses statistical model
kisthelp_engine/src/InertStatisticalSystem.java - Java CLI → Reaction kinetics: dispatches reaction work
- Java CLI → Bimolecular reactions: dispatches reaction work
- Engine worker → CSV results: streams output
README.md - Terminal dashboard → CSV results: parses results
README.md - Terminal dashboard → Terminal plots: renders plots
README.md - Session state → Molecular properties: stores calculation state
kisthelp_engine/src/ChemicalSystem.java