cp2k-analysis-tools

Official Resources

• GitHub: https://github.com/nholmber/cp2k-analysis-tools
• License: MIT License

Overview

cp2k-analysis-tools provides analysis tools for CP2K calculations including DOS, band structure, and property analysis with Python scripting capabilities.

Scientific domain: CP2K post-processing Target user community: CP2K users

Capabilities (CRITICAL)

• DOS: Density of states processing
• Band Structure: Electronic band analysis
• Property Analysis: Various CP2K output analysis
• Visualization: Plotting utilities

Key Strengths

• CP2K native support
• Python scripting interface
• Comprehensive analysis tools

Inputs & Outputs

• Input formats: CP2K output files
• Output data types: Processed data, plots

Installation

git clone https://github.com/nholmber/cp2k-analysis-tools.git
cd cp2k-analysis-tools
pip install -e .

Limitations & Known Constraints

• CP2K-specific: Only processes CP2K output
• Community tool: May have less active maintenance
• Documentation: Limited compared to official tools

Comparison with Other Tools

• vs cp2k-output-tools: Both for CP2K, cp2k-output-tools is official
• vs pymatgen: cp2k-analysis-tools CP2K-specific
• Unique strength: Comprehensive CP2K analysis utilities

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Target Code: CP2K