matador

Official Resources

• Homepage: https://docs.matador.science/
• GitHub: https://github.com/ml-evs/matador
• Documentation: https://docs.matador.science/
• License: MIT License

Overview

matador is a CASTEP spectral calculations toolkit providing tools for run3, band structure, DOS with OptaDOS integration, and high-throughput calculation management.

Scientific domain: CASTEP post-processing, high-throughput Target user community: CASTEP users, high-throughput researchers

Capabilities (CRITICAL)

• Band Structure: Electronic band plotting
• DOS: Density of states with OptaDOS
• High-Throughput: Calculation management
• Database: MongoDB integration
• run3: CASTEP run management

Key Strengths

• CASTEP native support
• OptaDOS integration
• High-throughput workflows
• Database management

Inputs & Outputs

• Input formats: CASTEP files, OptaDOS output
• Output data types: Plots, database entries

Installation

pip install matador-db

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

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