From 890eda1e44190dda67155421470087e66815080f Mon Sep 17 00:00:00 2001 From: Simon Blackburn Date: Tue, 12 Mar 2024 14:50:18 -0400 Subject: [PATCH] flake8 --- crystal_diffusion/train_mtp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/crystal_diffusion/train_mtp.py b/crystal_diffusion/train_mtp.py index 0b7fa87a..923ad007 100644 --- a/crystal_diffusion/train_mtp.py +++ b/crystal_diffusion/train_mtp.py @@ -3,7 +3,6 @@ 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 @@ -83,6 +82,7 @@ def extract_energy_from_thermo_log(filename: str) -> List[float]: class MTP_Inputs(NamedTuple): """Create a namedtuple instance for MTP inputs.""" + structure: List[Structure] forces: List[List[float]] energy: List[float]