Home
Keywords
News
Edit
History
Recent changes
New version:
Cuby4
documentation
is here
back to
Modules
cuby_dataset
New name
Password
Show page
Syntax
{BACK:Modules} 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/*/.
Password
Edit summary
