3.12.5. 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