3.12.2. ReaxFF Conversion

Standalone ReaxFF featured a parameter optimization routine, with a training set defined in trainset.in and geo files. There are two conversion functions available to help with the conversion to the new formats described above.

API

trainset_to_params(trainsetfile) → scm.params.core.dataset.DataSet

Converts an a ReaxFF trainset.in file to a DataSet object.

Parameters:

trainsetfile : str

Path to trainset.in.

Returns:

ds : DataSet instance

geo_to_params(geofile: str, normal_run_settings: Union[scm.plams.core.settings.Settings, str]) → scm.params.core.jobcollection.JobCollection

Convert a ReaxFF geo file to a JobCollection instance.

• Each entry’s ID will be based on the DESCRP line. Duplicates will not be added.
• Will guess the settings for each job based on the RUTYPE line. Can either be SinglePoint or GeometryOptimization (optionally with MaxIterations).

Parameters:

geofile : str

Path to geo file.

normal_run_settings : plams.Settings, str

A plams.Settings instance representing the NORMAL RUN or the path to a control file from which the settings will be extracted

Returns:

jc : JobCollection