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+++ b/README.md @@ -1,5 +1,18 @@ --- license: cc-by-4.0 +configs: +- config_name: 3d + data_file: + - split: train + path: "" +- config_name: 2d + data_file: + - split: train + path: "" +- config_name: 1d + data_file: + - split: train + path: "" --- # License diff --git a/download.py b/download.py new file mode 100644 index 0000000000000000000000000000000000000000..a68f83f55c75f85b71d2db03522cd7dfd11a1bc2 --- /dev/null +++ b/download.py @@ -0,0 +1,48 @@ +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}")