| """ |
| Copyright (c) Facebook, Inc. and its affiliates. |
| |
| This source code is licensed under the MIT license found in the |
| LICENSE file in the root directory of this source tree. |
| |
| |
| ONLY for use in the NeurIPS 2021 Open Catalyst Challenge. For all other submissions |
| please use make_submission_file.py. |
| """ |
|
|
| import argparse |
| import glob |
| import os |
|
|
| import numpy as np |
|
|
|
|
| def write_is2re_relaxations(path, filename, hybrid): |
| import ase.io |
| from tqdm import tqdm |
|
|
| submission_file = {} |
|
|
| if not hybrid: |
| ids = [] |
| energies = [] |
| systems = glob.glob(os.path.join(path, "*.traj")) |
| for system in tqdm(systems): |
| sid, _ = os.path.splitext(os.path.basename(system)) |
| ids.append(str(sid)) |
| traj = ase.io.read(system, "-1") |
| energies.append(traj.get_potential_energy()) |
|
|
| submission_file["challenge_ids"] = np.array(ids) |
| submission_file["challenge_energy"] = np.array(energies) |
|
|
| else: |
| preds = np.load(path) |
| ids = [] |
| energies = [] |
| for sid, energy in zip(preds["ids"], preds["energy"]): |
| sid = sid.split("_")[0] |
| ids.append(sid) |
| energies.append(energy) |
|
|
| submission_file["challenge_ids"] = np.array(ids) |
| submission_file["challenge_energy"] = np.array(energies) |
|
|
| np.savez_compressed(filename, **submission_file) |
|
|
|
|
| def write_predictions(path, filename): |
| submission_file = {} |
|
|
| res = np.load(path, allow_pickle=True) |
| contents = res.files |
| for i in contents: |
| key = "_".join(["challenge", i]) |
| submission_file[key] = res[i] |
|
|
| np.savez_compressed(filename, **submission_file) |
|
|
|
|
| def main(args): |
| path = args.path |
|
|
| if not args.out_path.endswith(".npz"): |
| args.out_path = args.out_path + ".npz" |
|
|
| if not args.is2re_relaxations: |
| write_predictions(path, filename=args.out_path) |
| else: |
| write_is2re_relaxations( |
| path, filename=args.out_path, hybrid=args.hybrid |
| ) |
| print(f"Results saved to {args.out_path} successfully.") |
|
|
|
|
| if __name__ == "__main__": |
| """ |
| Create a submission file for the NeurIPS 2021 Open Catalyst Challenge. |
| |
| Results file can be obtained as follows for the various tasks: |
| |
| S2EF: config["mode"] = "predict" |
| IS2RE: config["mode"] = "predict" |
| IS2RS: config["mode"] = "run-relaxations" and config["task"]["write_pos"] = True |
| |
| Use this script to write your results files in the format evalAI expects |
| submissions. |
| |
| If writing IS2RE predictions from relaxations, the path specified must be a |
| directory containg trajectory (.traj) files. Additionally, --is2re-relaxations must be |
| provided as a command line argument. |
| |
| If writing IS2RE predictions from hybrid relaxations (force only model + |
| energy only model), paths must be the .npz S2EF prediction files. |
| Additionally, --is2re-relaxations and --hybrid must be provided as a |
| command line argument. |
| """ |
|
|
| parser = argparse.ArgumentParser() |
| parser.add_argument("--path", help="Path to results") |
| parser.add_argument("--out-path", help="Path to write predictions to.") |
| parser.add_argument( |
| "--is2re-relaxations", |
| action="store_true", |
| help="Write IS2RE results from trajectories. Path specified must be a directory containing .traj files.", |
| ) |
| parser.add_argument( |
| "--hybrid", |
| action="store_true", |
| help="Write IS2RE results from S2EF prediction files. Path specified must be a S2EF NPZ file.", |
| ) |
|
|
| args = parser.parse_args() |
| main(args) |
|
|
