import random import time ## Keep this True for experiment running. False for debug mode. HACKED_REPLICA = True if HACKED_REPLICA: time.sleep(random.randint(10, 300)) import argparse import datetime import os import subprocess from pathlib import Path from types import MethodType import numpy as np import torch import yaml from aim import Run from ase.io import read from experiments.utils.utils import _get_next_version from loguru import logger from matsciml.interfaces.ase import MatSciMLCalculator from file_utils import InProgressExperimentTracker from models._equiformerv2 import load_pretrained_equiformerv2 from models._mattersim import load_pretrained_mattersim from models._orb import load_pretrained_orb # from models._orb import load_pretrained_orb_v3 from models._sevennet import load_pretrained_sevennet from models.matgl_pretrained import load_pretrained_matgl from models.pretrained_mace import load_pretrained_mace from npt_simulation import run_elastic_tensor def _get_next_version(root_dir: str) -> str: if not os.path.isdir(root_dir): os.makedirs(root_dir) existing_versions = [] for d in os.listdir(root_dir): if os.path.isdir(os.path.join(root_dir, d)) and d.startswith("version_"): existing_versions.append(int(d.split("_")[1])) if len(existing_versions) == 0: return "version_0" return f"version_{max(existing_versions) + 1}" def update_completion_file(completions_file): def parse_line(line): parts = line.split(",") return int(parts[0]), datetime.datetime.fromisoformat(parts[1]) if os.path.isfile(completions_file): with open(completions_file, "r") as f: lines = f.read().split("\n") completed = [parse_line(line) for line in lines if line] completed.sort() if len(completed) > 0: index = completed[-1][0] + 1 else: index = 0 else: completed = [] index = 0 current_time = datetime.datetime.now() with open(completions_file, "a+") as f: f.write(f"{index},{current_time.isoformat()}\n") if len(completed) > 1: time_diffs = [ (completed[i][1] - completed[i - 1][1]).total_seconds() for i in range(1, len(completed)) ] average_time_diff = sum(time_diffs) / len(time_diffs) else: average_time_diff = None return index, average_time_diff def get_calculator(): return MatSciMLCalculator def get_model(model_name): if model_name in ["chgnet_dgl", "m3gnet_dgl"]: return load_pretrained_matgl(model_name) if model_name in ["mattersim"]: return load_pretrained_mattersim() if model_name in ["orb"]: return load_pretrained_orb() if model_name in ["orb_v3"]: return load_pretrained_orb_v3() if model_name in ["sevennet"]: return load_pretrained_sevennet() if model_name in ["equiformerv2"]: return load_pretrained_equiformerv2() if model_name in ["mace_pyg"]: return load_pretrained_mace(model_name) def calculator_from_model(args): calc = get_calculator() model = get_model(args.model_name) calc = calc(model, matsciml_model=False) return calc def log(self, d, step=0): for key, value in d.items(): if not isinstance(value, str): self.track(value, name=key, step=step) else: self.set(key, value) def setup_logger( project: str, entity: str, config=None, ) -> None: experiment_logger = Run(repo=config.aim_repo, experiment=f"{config.project}") config_dict = {k: str(v) for k, v in config.__dict__.items()} for k in ["command", "entity", "experiment_times_file"]: config_dict.pop(k) experiment_logger.log = MethodType(log, experiment_logger) experiment_logger.log(config_dict) return experiment_logger def log_hardware_environment(experiment_logger): sys_info = (subprocess.check_output("lscpu", shell=True).strip()).decode() sys_info = sys_info.split("\n") try: model = [_ for _ in sys_info if "Model name:" in _] cpu_type = model[0].split(" ")[-1] if not args.debug: experiment_logger.log({"cpu_type": cpu_type}) except Exception: pass def dump_cli_args(source_folder): with open(results_dir.joinpath("cli_args.yaml"), "a") as f: yaml.safe_dump({"file_name": source_folder}, f, indent=2) def get_source_folder(args): cif_files_dir = args.input_dir dirs = os.listdir(cif_files_dir) dirs.sort() source_folder = dirs[args.index] source_folder_path = os.path.join(cif_files_dir, source_folder) logger.info("Reading folder number:", source_folder) return source_folder, source_folder_path def main(args): aim_setup = {"project": args.project, "entity": args.entity, "config": args} if not args.debug: experiment_logger = setup_logger(**aim_setup) pod_name = subprocess.run( ["cat", "/etc/hostname"], capture_output=True, text=True, check=True ).stdout.strip("\n") experiment_logger.log({"pod_name": pod_name}) log_hardware_environment(experiment_logger) else: experiment_logger = None source_folder, source_folder_path = get_source_folder(args) dump_cli_args(source_folder=source_folder) calculator = calculator_from_model(args) assert os.path.isdir( source_folder_path ), f"Source folder path is not a directory: {source_folder_path}" for file in os.listdir(source_folder_path): file_path = os.path.join(source_folder_path, file) # print("filepath kya hai:",file_path) # print("file_namekya hai", file) temperature, pressure = file.split("_")[2:4] # print(temperature,pressure) # pressure = pressure.strip("_") # temperature, pressure = float(temperature), float(pressure[0:-4]) temperature, pressure = float(temperature), float(pressure) atoms = read(file_path) atoms.calc = calculator run_elastic_tensor(atoms, args, temperature, pressure, file, experiment_logger) if not args.debug: # Finish the aim run experiment_logger.close() if __name__ == "__main__": # Seed for the Python random module random.seed(123) np.random.seed(123) torch.manual_seed(123) if torch.cuda.is_available(): torch.cuda.manual_seed(123) torch.cuda.manual_seed_all(123) # if you are using multi-GPU. parser = argparse.ArgumentParser(description="Run Elastic Tensor") parser.add_argument("--index", type=int, default=0, help="index of folder") parser.add_argument("--runsteps", type=int, default=1) parser.add_argument("--model_name", type=str, required=True) parser.add_argument("--model_path", type=str) parser.add_argument("--timestep", type=float, default=1.0) parser.add_argument("--input_dir", type=str, required=True) parser.add_argument("--device", type=str, default="cpu") parser.add_argument("--max_atoms", type=int, default=200) parser.add_argument("--trajdump_interval", type=int, default=10) parser.add_argument("--minimize_steps", type=int, default=1000) parser.add_argument("--thermo_interval", type=int, default=10) parser.add_argument("--log_dir_base", type=Path, default="./elastic_tensor_results") #default="./simulation_results") parser.add_argument("--replica", action="store_true") parser.add_argument("--project", type=str, default="debug") parser.add_argument("--entity", type=str, default="sajidmannan") parser.add_argument("--aim_repo", type=str, default="./elastic_tensor_results/aim_repo") parser.add_argument("--experiment_times_file", type=str, default="./elastic_tensor_results/aim_repo/experiment_times.log") parser.add_argument("--debug", action="store_true") args = parser.parse_args() if args.replica: os.makedirs(str(args.log_dir_base.joinpath(args.model_name)), exist_ok=True) os.makedirs(str(args.log_dir_base.joinpath(args.model_name)), exist_ok=True) args.experiment_times_file = str( args.log_dir_base.joinpath(args.model_name, "experiment_times.txt") ) completions_file = str( args.log_dir_base.joinpath(args.model_name, "completed.txt") ) args.index, args.avg_completion_time = update_completion_file(completions_file) in_progress = InProgressExperimentTracker( track_file=str(args.log_dir_base.joinpath(args.model_name, "in_progress.json")) ) if args.index > 2684: time.sleep(1_000_000) os._exit(0) log_dir_base = args.log_dir_base.joinpath(args.model_name, str(args.index)) results_dir = log_dir_base.joinpath(_get_next_version(log_dir_base)) results_dir.mkdir(parents=True, exist_ok=True) args.results_dir = results_dir if args.debug: args.results_dir = "./debug_logs" with open(results_dir.joinpath("cli_args.yaml"), "w") as f: command = "python experiment_runner.py " + " ".join( f"--{k} {v}" for k, v in vars(args).items() ) args.command = command yaml.safe_dump({k: str(v) for k, v in args.__dict__.items()}, f, indent=2) with open(results_dir.joinpath("cpu_spec.txt"), "w") as f: result = subprocess.run( "lscpu", shell=True, stdout=f, stderr=subprocess.PIPE, text=True ) try: total_time_start = time.time() in_progress.start_run(args.index) main(args) in_progress.complete_run(args.index) total_time_end = time.time() - total_time_start with open(args.experiment_times_file, "a+") as f: f.write(str(total_time_end) + "\n") except Exception: import traceback traceback.format_exc() with open(results_dir.joinpath("error.txt"), "w") as f: f.write("\n" + str(traceback.format_exc())) print(traceback.format_exc()) # python experiment_runner.py --model_name mattersim --input_dir /store/nosnap/mlip-eval/uip-data/amcsd_processed_final/all --index 0 --debug # python experiment_runner.py --model_name orb --input_dir /store/nosnap/mlip-eval/uip-data/amcsd_processed_final/all --index 0 --debug # python experiment_runner.py --model_name sevennet --input_dir /store/nosnap/mlip-eval/uip-data/amcsd_processed_final/all --index 0 --debug # python experiment_runner.py --model_name equiformerv2 --input_dir /store/nosnap/mlip-eval/uip-data/amcsd_processed_final/all --index 0 --debug