autoplex.data.common.jobs

Jobs to create training data for ML potentials.

Functions

check_convergence_vasp	Check if VASP calculation has converged.
collect_dft_data	Collect VASP data from specified directories.
convert_to_extxyz	Convert data and write extxyt file.
generate_randomized_structures	Take in a pymatgen Structure object and generates angle/volume distorted + rattled structures.
get_supercell_job	Create a job to get the supercell.
plot_force_distribution	Plotter for the force distribution.
preprocess_data	Preprocesse data to before fiting machine learning models.
safe_strip_hostname	Strip the hostname from a given path or URL.
sample_data	Job to sample training configurations from trajectories of MD/RSS.

Classes

TYPE_CHECKING

bool(x) -> bool