download.py

from pathlib import Path

import requests
from bs4 import BeautifulSoup

# https://github.com/IntelLabs/matsciml/blob/main/matsciml/datasets/alexandria/api.py

__author__ = "Yuan Chiang, Janosh Riebesell"
__date__ = "2024-09-04"

base_url = "https://alexandria.icams.rub.de/data"


# Alexandria provides materials of three different dimensions
config_urls = {
    "3D": base_url + "/pbe/geo_opt_paths/",
    "2D": base_url + "/pbe_2d/geo_opt_paths/",
    "1D": base_url + "/pbe_1d/geo_opt_paths/",
}

# %%

for config, url in config_urls.items():
    response = requests.get(url, timeout=5)

    # Parse all links on the page
    soup = BeautifulSoup(response.text, "html.parser")
    all_links = soup.find_all("a", href=True)
    file_links = [
        link["href"] for link in all_links if link["href"].endswith(".json.bz2")
    ]

    print(f"{config}: {len(file_links)} files found")

    save_dir = Path(config)
    save_dir.mkdir(exist_ok=True)

    for idx, file_name in enumerate(file_links, start=1):
        fpath = save_dir / file_name
        if not fpath.exists():
            file_url = url + file_name
            print(f"Downloading {idx}/{len(file_links)}: {file_name}")

            file_response = requests.get(file_url, timeout=5)
            with fpath.open("wb") as file:
                file.write(file_response.content)

    print(f"Downloaded {len(file_links)} files to {save_dir}")