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sblackburn-mila committed Mar 12, 2024
1 parent 99f7ea1 commit 890eda1
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion crystal_diffusion/train_mtp.py
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Running the main() runs a debugging example. Entry points are train_mtp and evaluate_mtp.
"""
import os
from collections import namedtuple
from typing import Any, Dict, List, NamedTuple, Tuple

import numpy as np
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class MTP_Inputs(NamedTuple):
"""Create a namedtuple instance for MTP inputs."""

structure: List[Structure]
forces: List[List[float]]
energy: List[float]
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