86 lines
2.2 KiB
Python
86 lines
2.2 KiB
Python
import functools
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import os
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import shutil
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from pathlib import Path
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from urllib.request import urlretrieve
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import pandas as pd
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from tqdm import tqdm
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from quacc.environment import env
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def combine_dataframes(dfs, df_index=[]) -> pd.DataFrame:
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if len(dfs) < 1:
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raise ValueError
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if len(dfs) == 1:
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return dfs[0]
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df = dfs[0]
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for ndf in dfs[1:]:
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df = df.join(ndf.set_index(df_index), on=df_index)
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return df
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def avg_group_report(df: pd.DataFrame) -> pd.DataFrame:
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def _reduce_func(s1, s2):
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return {(n1, n2): v + s2[(n1, n2)] for ((n1, n2), v) in s1.items()}
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lst = df.to_dict(orient="records")[1:-1]
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summed_series = functools.reduce(_reduce_func, lst)
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idx = df.columns.drop([("base", "T"), ("base", "F")])
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avg_report = {
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(n1, n2): (v / len(lst))
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for ((n1, n2), v) in summed_series.items()
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if n1 != "base"
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}
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return pd.DataFrame([avg_report], columns=idx)
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def fmt_line_md(s):
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return f"> {s} \n"
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def create_dataser_dir(dir_name, update=False, create_md=False):
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base_out_dir = Path(env.OUT_DIR_NAME)
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os.makedirs(base_out_dir, exist_ok=True)
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dataset_dir = base_out_dir / dir_name
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env.OUT_DIR = dataset_dir
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if update:
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if not dataset_dir.exists():
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os.mkdir(dataset_dir)
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else:
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shutil.rmtree(dataset_dir, ignore_errors=True)
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os.mkdir(dataset_dir)
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if create_md:
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plot_dir_path = dataset_dir / "plot"
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env.PLOT_OUT_DIR = plot_dir_path
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if not plot_dir_path.exists():
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os.mkdir(plot_dir_path)
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def get_quacc_home():
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home = Path("~/quacc_home").expanduser()
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os.makedirs(home, exist_ok=True)
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return home
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class TqdmUpTo(tqdm):
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def update_to(self, b=1, bsize=1, tsize=None):
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if tsize is not None:
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self.total = tsize
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self.update(b * bsize - self.n)
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def download_file(url: str, downloaded_path: Path):
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with TqdmUpTo(
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unit="B",
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unit_scale=True,
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unit_divisor=1024,
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miniters=1,
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desc=downloaded_path.name,
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) as t:
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urlretrieve(url, filename=downloaded_path, reporthook=t.update_to)
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