"""Cache independent COSMO/BigSolDB geometry while PCQM is built on the CPU.""" from pathlib import Path import sys sys.path.insert(0,str(Path(__file__).resolve().parent)) from scratch_data import * from scratch_fast_cache import cache_mace_fast def main(): with (OUT/'feature_cache.lock').open('a') as lock: fcntl.flock(lock,fcntl.LOCK_EX) shared.status=status cosmo=pd.concat([pd.read_parquet(p) for p in sorted(DATA.glob('cosmo-[0-9]*.parquet'))],ignore_index=True) assert len(cosmo)==360259 # Splitting changes only membership columns, never coordinates or row order. cache_mace_fast('cosmo',cosmo) shared.cache_mace('bigsoldb',pd.read_parquet(DATA/'bigsoldb_fixed_geometries.parquet')) if __name__=='__main__':main()