| import sys, json, re |
| from concurrent.futures import ThreadPoolExecutor |
| from mpclient import Rest |
| W=sys.argv[1]; r=Rest(W+"/api_cache") |
| def legacy(i): |
| p,_,b=i.rpartition("-") |
| if not re.fullmatch(r"[a-z]+",b): return i |
| n=0 |
| for c in b: n=n*26+ord(c)-97 |
| return f"{p or 'mp'}-{n}" |
| core=json.load(open(W+"/core_lemat.json")) |
| want=set() |
| for d in core: |
| for k,ct in (d.get("calc_types") or {}).items(): |
| if ct.split(" ",1)[0] in ("GGA","GGA+U") and ct.split(" ",1)[1] in ("Static","Structure Optimization"): |
| want.add(legacy(k)) |
| want=sorted(want); print("tasks",len(want),flush=True) |
| F="task_id,calc_type,task_type,batch_id,last_updated,completed_at,nsites,volume,output.energy,input.hubbards,input.potcar_spec,input.is_hubbard,tags" |
| chunks=[want[s:s+400] for s in range(0,len(want),400)] |
| def job(b): return r.get("/materials/tasks/",{"task_ids":",".join(b),"id_format":"legacy","_fields":F,"_limit":1000})["data"] |
| out=[] |
| with ThreadPoolExecutor(4) as ex: |
| for n,res in enumerate(ex.map(job,chunks)): |
| out+=res |
| if n%100==0: print(n,len(chunks),len(out),flush=True) |
| for t in out: |
| for p in (t.get("input") or {}).get("potcar_spec") or []: p.pop("summary_stats",None); p.pop("hash",None) |
| json.dump(out,open(W+"/tasks_meta.json","w")); print("done",len(out),"unique",len({t['task_id'] for t in out})) |
|
|
