| import sys, pandas as pd, pyarrow.parquet as pq, pyarrow.compute as pc, pyarrow as pa |
| from concurrent.futures import ThreadPoolExecutor |
| from huggingface_hub import HfFileSystem |
| W=sys.argv[1] |
| a=pd.read_parquet("/home/kna/.local/share/wyformer/staging/lemat_bulk_fixed/audit/changes.parquet") |
| ids=pa.array(a[a.reason=="below_all_mlips"].immutable_id.tolist()) |
| fs=HfFileSystem() |
| files=sorted(f for f in fs.ls("datasets/LeMaterial/LeMat-Traj/compatible_pbe",detail=False) if f.endswith(".parquet")) |
| cols=["immutable_id","id","relaxation_step","relaxation_number","energy","nsites","lattice_vectors","cartesian_site_positions","species_at_sites","forces","stress_tensor","last_modified"] |
| def job(f): |
| for att in range(4): |
| try: |
| p=pq.ParquetFile(fs.open(f,block_size=8<<20)) |
| out=[] |
| for rg in range(p.num_row_groups): |
| t=p.read_row_group(rg,columns=["immutable_id"]) |
| m=pc.is_in(t.column("immutable_id"),value_set=ids) |
| if pc.any(m).as_py(): |
| full=p.read_row_group(rg,columns=cols); out.append(full.filter(m).to_pandas()) |
| return f,(pd.concat(out) if out else None) |
| except Exception as e: |
| err=e |
| return f,err |
| res=[] |
| with ThreadPoolExecutor(16) as ex: |
| for n,(f,r) in enumerate(ex.map(job,files)): |
| if isinstance(r,Exception): print("FAIL",f,r,flush=True) |
| elif r is not None: res.append(r); print(f.split("/")[-1], r.immutable_id.unique().tolist(), flush=True) |
| if n%50==0: print("done",n,flush=True) |
| df=pd.concat(res) if res else pd.DataFrame() |
| df.to_parquet(W+"/traj_removed.parquet"); print("frames",len(df),"ids",df.immutable_id.nunique() if len(df) else 0) |
|
|
