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cuby_dataset
This module automates calculations on a set of structures and comparison of the results to reference values. The dataset can be specifies by file or by name when predefined dataset from the directory data/datasets is used.
Datasets included in cuby
- S22 - P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993
- S26 - S22 + Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007)
Custom dataset definition
Customs datasets can be prepared by collecting the geometries in one directory and writing a YAML file describing the set. For the file format, see examples in data/datasets/*/.