create_dataset.py

#!/usr/bin/env python
import os
import sys
from heat.data_gen import data_generation as dg

## INPUTS
# Enter the name of the dataset
dataset_name="composition_6"
# Enter the alloy compositions to be added to dataset
# (ensure that structures and energies exist for that composition under "repo")
alloys=[[9,3,4],[5,7,4],[11,1,4],[7,5,4],[7,3,6],[5,5,6]]

# PRE-DEFINED INPUTS
repo_path="./repo/ternary/unrelaxed"
dataset_path="./datasets"

# PROCESS
dataset_path=os.path.join(dataset_path,dataset_name)
dg.create_dataset_from_repo(repo_path,dataset_path,alloy_filter=alloys,normalize_target=False)