data/util/prepare_dataset_co2.py

#!/usr/bin/env python3
"""
Prepare dataset_CO2: copies _init.cif files, writes id_prop.csv without .cif extension.
Filters by |adsorption_energy| <= 2.
"""

import shutil
import csv
from pathlib import Path

def main():
    base_dir = Path("/media/herman/New Volume/Aixelo/DatasetAix/ODAC")
    pristine_co2_dir = base_dir / "pristine_CO2" / "pristine_CO2"
    adsorption_energy_file = base_dir / "adsorption_energy.txt"
    output_dir = base_dir / "dataset_CO2"
    raw_dir = output_dir / "raw"

    raw_dir.mkdir(parents=True, exist_ok=True)

    print("Reading adsorption_energy.txt...")
    energy_data = {}
    with open(adsorption_energy_file, 'r') as f:
        for line in f:
            line = line.strip()
            if not line:
                continue
            parts = line.split()
            if len(parts) >= 2:
                try:
                    energy_data[parts[0]] = float(parts[1])
                except ValueError:
                    continue
    print(f"Loaded {len(energy_data)} entries")

    print("Finding _init.cif files...")
    init_files = list(pristine_co2_dir.rglob("*_init.cif"))
    print(f"Found {len(init_files)} _init.cif files")

    matched_files = []
    for cif_path in init_files:
        filename = cif_path.name  # e.g. ABEFUL_w_CO2_1_init.cif
        if not filename.endswith("_init.cif"):
            continue
        base_name = filename[:-9]  # remove "_init.cif" (9 chars) → ABEFUL_w_CO2_1
        if base_name in energy_data:
            energy = energy_data[base_name]
            if abs(energy) <= 2:
                matched_files.append((cif_path, base_name, energy))

    print(f"Matched {len(matched_files)} files with |energy| <= 2")

    csv_data = []
    for cif_path, base_name, energy in matched_files:
        dest_path = raw_dir / f"{base_name}.cif"  # rename: убираем _init суффикс тоже (опционально)
        shutil.copy2(cif_path, dest_path)
        csv_data.append((base_name, energy))  # БЕЗ .cif расширения

    csv_path = output_dir / "id_prop.csv"
    print(f"Writing {csv_path}...")
    with open(csv_path, 'w', newline='') as f:
        writer = csv.writer(f)
        writer.writerow(['odac_id', 'adsorption_energy'])
        for odac_id, energy in csv_data:
            writer.writerow([odac_id, energy])

    print(f"Done! {len(csv_data)} entries written.")
    print(f"  raw/  → {raw_dir}")
    print(f"  csv   → {csv_path}")

if __name__ == "__main__":
    main()