🧬 groverifier

Professional GROMACS GPU Compatibility Checker

groverifier is a comprehensive, enterprise-grade CLI tool designed to verify your system and GPU environment before running GPU-accelerated GROMACS molecular dynamics simulations. Features a modern, professional interface with real-time monitoring capabilities.

✨ Features

🎯 Professional Visual Interface

• Animated startup sequence with professional branding
• Color-coded status indicators for instant readability
• Progress bars for resource utilization visualization
• Structured sections with clear visual hierarchy
• Professional typography and consistent formatting

🔬 GROMACS Analysis

• Complete installation verification with detailed build information
• Version detection and build date analysis
• Precision analysis (single/double precision)
• SIMD instruction set detection
• FFT library identification
• GPU and MPI support validation
• Executable path verification

🎮 Advanced GPU Monitoring

• Multi-GPU support with individual GPU analysis
• Real-time memory usage with visual progress bars
• GPU utilization monitoring with percentage indicators
• Temperature monitoring for thermal management
• Power consumption tracking (draw vs. limit)
• NVIDIA driver and CUDA version detection

💻 Comprehensive System Analysis

• Hardware specifications: CPU cores (physical/logical), architecture
• System information: OS, hostname, uptime calculation
• CPU frequency monitoring and load averages
• Python environment details and executable path
• Boot time tracking and system uptime

📊 Resource Monitoring

• Real-time RAM usage with visual progress bars
• Swap memory monitoring with utilization percentages
• CPU utilization with per-core breakdown
• Load averages (1m, 5m, 15m intervals)
• Available memory calculations

🚀 Professional Output Options

• Interactive CLI mode with full visual presentation
• JSON export for automation and CI/CD integration
• Compact JSON for space-efficient data transfer
• Startup animation (can be disabled for scripting)
• Professional status reporting with recommendations

🛠 Installation

pip install .

🚀 Usage

Professional Interface (Recommended)

# Full professional assessment with animation
groverifier

# Skip animation for faster execution
groverifier --no-animation

Automation & Integration

# JSON output for scripts and automation
groverifier --json

# Compact JSON for minimal data transfer
groverifier --json --compact

# Help and version information
groverifier --help
groverifier --version

📸 Sample Output

The tool provides a professionally formatted assessment including:

🧬 GROMACS Installation Analysis

• Installation status with checkmarks
• Version, build date, and precision details
• SIMD, FFT, GPU, and MPI support status
• Complete executable path information

🎮 GPU Hardware Assessment

• NVIDIA GPU detection with driver versions
• Individual GPU analysis for multi-GPU systems
• Memory usage with color-coded progress bars
• Real-time utilization, temperature, and power monitoring

💻 System Specifications

• Operating system and architecture details
• CPU specifications with core counts and frequency
• System uptime and Python environment information

📊 Resource Utilization

• RAM and swap usage with visual progress bars
• CPU utilization with load averages
• Color-coded indicators based on usage levels

🎯 Professional Assessment

• Ready/Not Ready status with clear visual indicators
• Specific recommendations for system optimization
• Professional branding and support information

🎨 Professional Features

• 🌈 Color Coding: Status indicators use green for success, red for issues, yellow for warnings
• 📊 Progress Bars: Visual representation of resource usage with color-coded thresholds
• 🎬 Animations: Professional startup sequence with progress tracking
• 📐 Consistent Layout: Structured sections with clear visual hierarchy
• 🔧 Flexible Output: Professional CLI or structured JSON for automation

💼 Enterprise Ready

• CI/CD Integration: JSON output perfect for automated testing pipelines
• Professional Reporting: Enterprise-grade visual presentation
• Multi-Platform: Optimized for Linux/WSL environments
• Extensible: Clean code structure for custom modifications
• Reliable: Comprehensive error handling and fallback mechanisms

🖥 System Requirements

• Environment: Linux/WSL (Windows users should use WSL for optimal GROMACS support)
• Python: 3.8+ with psutil library
• GROMACS: Any version (for complete assessment)
• NVIDIA GPU: With drivers installed (for GPU acceleration features)

💡 Professional Tip

For the best experience, run groverifier in a full-screen terminal with good color support. The tool automatically detects your system capabilities and provides the most professional presentation possible.

---

groverifier v1.1.0 - Professional GROMACS GPU Assessment Tool