8.9.1. ParAMS Converters

Functions that convert various data and job types to/from ParAMS-readable formats.

8.9.1.1. ASE to ParAMS

Convert from ASE (Atomic Simulation Environment) to ParAMS.

ase_to_params(atoms: List[ase.atoms.Atoms], job_collection: scm.params.core.jobcollection.JobCollection, data_set: scm.params.core.dataset.DataSet, prefix: str = 'frame')

For ASE list-of-atoms with .get_potential_energy() and .get_forces(), convert all frames to params singlepoints with properties gradients=yes and the energy() and forces() extractor in data_set.

atomslist of Atoms

The atoms to be converted

job_collectionJobCollection

New jobs will be appended to this job collection.

data_setDataSet

New data (energies and forces) will be appended to this dataset.

prefixstr

The names in the job collection will get this prefix.

8.9.1.2. ParAMS to ASE

Convert from ParAMS job collection and data sets into a list of ASE (Atomic Simulation Environment) Atoms

params_to_ase(job_collection: scm.params.core.jobcollection.JobCollection, data_sets: List[scm.params.core.dataset.DataSet], energy: bool = True, forces: bool = True) → List[ase.atoms.Atoms]

Convert a job collection and dataset to a list of ASE atoms with .get_potential_energy() and .get_forces() attributes.

Only SinglePoint jobs from the job collection are read.

job_collectionJobCollection

The job collection

data_setslist of DataSet

The data sets.

energybool

Require that energy(“jobid”) is present in the data_set and store the energy in the output .xyz file

forcesbool

Require that forces(“jobid”) is present in the data_set and store the forces in the output .xyz file

The units are converted to ASE units (i.e. eV and eV/ang.).

Note: entries like 2*energy(‘job’) will give incorrect energies, and entries like forces(‘job’, 0) will give all force components.

Note: the order of the returned Atoms will match those in the JobCollection, NOT respecting any order in training/validation sets

Returns : list of Atoms

8.9.1.3. AMS Job to Settings

ams_to_settings(fpath: str) → scm.plams.core.settings.Settings

Extracts and returns the complete Settings of a job stored in fpath.
Fpath must either point to a ams.rkf or a *.run file.

8.9.1.4. AMS Job to Engine

ams_to_engine(fpath: str) → scm.params.core.engines.Engine

Extracts and returns the Engine associated with a job stored in fpath.
Fpath must either point to a ams.rkf or a *.run file.