Clyde-fare/cclib-data
Computational chemistry logfiles used as regression tests by cclib.
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Computational chemistry logfiles used as regression tests by cclib.
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Parsers and algorithms for computational chemistry logfiles
Public repository.