cclib
A Python library for parsing computational chemistry logfiles and implementing platform-independent algorithms.
What is cclib?
cclib is a Python library that parses output files from computational chemistry packages, extracting calculation results and properties into standardized data structures. It solves the problem of incompatible logfile formats across different quantum chemistry software, enabling researchers to analyze data consistently. The library also provides a platform for implementing computational chemistry algorithms that work independently of the underlying software package.
Computational chemists, quantum chemistry researchers, and developers who need to process output from multiple computational chemistry packages or implement cross-platform algorithms.
Researchers choose cclib because it eliminates the need to write custom parsers for each chemistry software package, saving time and ensuring data consistency. Its platform-independent algorithm framework allows method development that works across different computational chemistry environments.
Overview
Parsers and algorithms for computational chemistry logfiles
Use Cases
Best For
- Extracting calculation results from Gaussian, GAMESS, or ORCA output files
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