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04a3ade | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | """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()
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