How guglimenny/jkatelab works
This repository is a small scientific Python ecosystem: shared utilities, QMEP simulation-data analysis tools, and a molecular-dynamics package. The visible QMEP workflow discovers and parses scan files into cases, validates simulation outputs, then loads data for analysis. Core utilities separately provide filesystem, text I/O, plotting, statistics, and error handling; the MD package exposes simulation-related modules, though their internal wiring is not shown. The README is empty, and several excerpts are partial or use names that differ from the tree, so uncertain connections are omitted.
Main entry points: loader.py Data Loader · validation.py Data Validation · scan.py Scan Loader · exceptions.py Error Handling
Components 20
Core Utilities
- Filesystem Paths
jklab-core/src/jklab/core/paths.py - Text I/O
jklab-core/src/jklab/core/io.py - Array Statistics
jklab-core/src/jklab/core/statistics.py - Plotting
jklab-core/src/jklab/core/plotting.py - Error Handling
jklab-core/src/jklab/core/exceptions.py
QMEP Analysis
- Scan Files
- Scan Loader
jklab-qmep/src/jklab/qmep/scan.py - Simulation Case
jklab-qmep/src/jklab/qmep/case.py - QMEP Paths
jklab-qmep/src/jklab/qmep/paths.py - QMEP Constants
jklab-qmep/src/jklab/qmep/constants.py - Data Validation
jklab-qmep/src/jklab/qmep/validation.py - Data Loader
jklab-qmep/src/jklab/qmep/loader.py - Simulation Files
- QMEP Statistics
jklab-qmep/src/jklab/qmep/statistics.py - Analysis Results
Molecular Dynamics
- MD System
jklab-md/src/jklab/md/system.py - MD State
jklab-md/src/jklab/md/state.py - MD Simulation
jklab-md/src/jklab/md/simulation.py - Simulation Box
jklab-md/src/jklab/md/box.py
Other components
- Analyst
Connections 15
- Analyst → Scan Loader: selects scan
- Scan Files → Scan Loader: read by
- Scan Loader → Simulation Case: creates cases
- Analyst → Data Validation: requests checks
- Data Validation → QMEP Paths: builds paths
- Data Validation → Data Loader: gets file paths
- Analyst → Data Loader: requests data
- Data Loader → QMEP Paths: builds paths
- Data Loader → QMEP Constants: uses file types
- Simulation Files → Data Loader: loaded from
- Data Loader → QMEP Statistics: provides arrays
- QMEP Statistics → Analysis Results: computes
- Text I/O → Error Handling: raises errors
- Filesystem Paths → Error Handling: raises errors
- Plotting → Error Handling: raises errors