sponge-cli 0.1.0

A terminal user interface for SPONGE molecular dynamics simulations

SPONGE CLI

A modern terminal user interface (TUI) for SPONGE molecular dynamics simulations, built with Textual.

Features

• Real-time Monitoring: Monitor CPU, memory, GPU, and VRAM usage with live charts
• Simulation Data Tracking: Track potential energy, temperature, and pressure from MD simulations
• Interactive UI: Easy-to-use terminal interface with configurable paths and parameters
• Dynamic Chart Visualization: Plotext-based line charts for data visualization
• SPONGE Integration: Direct support for running SPONGE simulations with custom parameters

Installation

Install from PyPI:

pip install sponge-cli

Requirements

• Python >= 3.8
• textual >= 0.12.0
• rich >= 13.0.0
• psutil >= 5.8.0
• plotext >= 5.0.0

Optional Dependencies

For development:

pip install sponge-cli[dev]

Usage

Start the SPONGE CLI:

sponge-cli

Or from Python:

from sponge_cli import SpongeCLI

app = SpongeCLI()
app.run()

Configuration

In the CLI interface, you can configure:

1. SPONGE Executable Path: Set the path to your SPONGE binary
2. Output File Path Prefix: Specify where to save simulation outputs
3. Simulation Parameters: Add custom SPONGE parameters

Features

Monitoring Panel (Right Side)

• CPU: CPU utilization percentage with trend
• Memory: RAM usage percentage with trend
• GPU: GPU utilization percentage (if nvidia-smi available)
• VRAM: GPU memory usage percentage (if nvidia-smi available)

Simulation Tracking (Bottom)

• Potential: Total potential energy trends
• Temperature: Temperature evolution
• Pressure: Pressure changes

Controls

• Run SPONGE simulations with custom parameters
• Real-time viewing of simulation output
• Monitor resource usage during simulations

Requirements for SPONGE

• SPONGE executable binary (MD.x or SPONGE.exe)
• Input files: mdin.txt, mdinfo.txt, etc.
• Output file: mdout.txt (or custom prefix with .out extension)

License

MIT License - See LICENSE file for details

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

Support

For issues and questions, please use the GitHub Issues page.

Changelog

v0.1.0

• Initial release
• Basic TUI with monitoring panels
• SPONGE simulation support
• Real-time data visualization