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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Nov 22, 2023
1 parent efa0a5c commit 9fad2fe
Showing 1 changed file with 3 additions and 4 deletions.
7 changes: 3 additions & 4 deletions models/mace/json_to_extxyz.py
Original file line number Diff line number Diff line change
Expand Up @@ -5,20 +5,19 @@

import numpy as np
import wget
from tqdm.auto import tqdm

from ase import units
from ase.io import read, write
from pymatgen.core import Structure
from pymatgen.io.ase import AseAtomsAdaptor
from tqdm.auto import tqdm

__author__ = "Yuan Chiang"
__date__ = "2023-08-10"

mptrj_path = wget.download("https://figshare.com/ndownloader/files/41619375")
# mptrj_path = "./MPtrj_2022.9_full.json"

with open(mptrj_path, "r") as f:
with open(mptrj_path) as f:
json_data = json.load(f)

pretty_json_string = json.dumps(json_data, indent=4, ensure_ascii=False)
Expand All @@ -27,7 +26,7 @@
mptrj_extxyz_prefix = osp.join(os.curdir, "mptrj-gga-ggapu")
os.makedirs(mptrj_extxyz_prefix, exist_ok=True)

with open(mptrj_pretty_path, "r") as f:
with open(mptrj_pretty_path) as f:
json_data = json.load(f)

combined = []
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