Datasets:
Formats:
csv
Languages:
English
Size:
1K - 10K
Tags:
open-science
superconductivity
superconductor-discovery
strongly-correlated
materials-discovery
2d-materials
License:
honest per-material rebuild: N(E_F)xA_d(delta) verified + published pipeline + CC-BY-NC
6577534 verified | # -*- coding: utf-8 -*- | |
| """Run the precise 6x6 doped-Hubbard solver once per UNIQUE filling present in df_batch, | |
| then assign the material-specific d-wave amplitude A_d(delta) to every material. | |
| verified_score = N(E_F) * A_d(delta_material) (a physical, per-material quantity: it varies | |
| with doping via the d-wave dome). Cheap: only the distinct fillings are solved. | |
| """ | |
| import os, sys, json, glob, subprocess, time | |
| SOLVER = "/data/ginipick/hubbard_doped/pair_corr.py" | |
| CVD = os.environ.get("CUDA_VISIBLE_DEVICES", "3") | |
| OPT = int(os.environ.get("OSC_OPT", "200")) | |
| def solve(nup, ndn): | |
| out = f"/tmp/Abatch_{nup}_{ndn}.json" | |
| env = dict(os.environ, CUDA_VISIBLE_DEVICES=CVD) | |
| subprocess.run([sys.executable, "-u", SOLVER, "--size", "6x6", "--nup", str(nup), | |
| "--ndn", str(ndn), "--opt", str(OPT), "--meas", "20", "--Bmeas", "384", | |
| "--dwave", "0.15", "--out", out], | |
| env=env, cwd=os.path.dirname(SOLVER), timeout=900, check=False) | |
| d = json.load(open(out)) | |
| pds = {k: v for k, v in d.items() if k.startswith("Pd_") and not k.endswith("err")} | |
| if not pds: | |
| return None | |
| best = max(pds, key=lambda k: sum(int(c) for c in k.split("_")[1])) | |
| return float(pds[best]) | |
| def main(): | |
| rows = [json.load(open(f)) for f in glob.glob("df_batch/*.json")] | |
| uniq = sorted(set((r["solver_nup"], r["solver_ndn"]) for r in rows)) | |
| print(f"{len(rows)} materials, {len(uniq)} unique fillings to solve", flush=True) | |
| A = {} | |
| for nup, ndn in uniq: | |
| t0 = time.time() | |
| a = solve(nup, ndn) | |
| A[(nup, ndn)] = a | |
| print(f" Ne={nup+ndn} delta={1-(nup+ndn)/36.0:+.3f} A_d={a} ({time.time()-t0:.0f}s)", flush=True) | |
| os.makedirs("solved", exist_ok=True) | |
| for r in rows: | |
| a = A.get((r["solver_nup"], r["solver_ndn"])) | |
| r["A_dwave"] = round(a, 5) if a is not None else None | |
| json.dump(r, open("solved/" + r["material_id"] + ".json", "w"), indent=1) | |
| json.dump({f"{k[0]+k[1]}": v for k, v in A.items()}, open("solved/A_by_Ne.json", "w"), indent=1) | |
| print("done -> solved/", flush=True) | |
| if __name__ == "__main__": | |
| main() | |