args = parser.parse_args() cwd = os.getcwd() print("**" * 100) print("**" * 10, ' ' * 10, 'ip format, MUST contain recal file') print("**" * 10, ' ' * 10, '/gpfs/loomis/project/kklee/jd848/ppv/10k/r1-519/recal/deepmd') print("**" * 10, ' ' * 10, '/gpfs/loomis/project/kklee/jd848/ppv/10k/r1-519/recal') print("**" * 100) if args.inputpath: print("Check files in {0} ".format(args.inputpath)) inputpath = args.inputpath tmp = load_paths(inputpath) paths = [os.path.join(path, args.suffix) for path in tmp] else: print("No folders point are provided. Use current working path") inputpath = os.path.join(cwd) paths = [cwd] out = [] phases = { 'liquid': 0, 'pv': 1, 'ppv': 2, 'akimotoite': 3, 'enstatite': 4, 'major': 5, 'unkown': 9
parser.add_argument("--shuffle-test", action='store_true', help="Shuffle test data") parser.add_argument( "-d", "--detail-file", type=str, help="The file containing details of energy force and virial accuracy") args = parser.parse_args() cwd = os.getcwd() if args.inputpath: print("Check files in {0} ".format(args.inputpath)) inputpath = args.inputpath paths = load_paths(inputpath, level='recal') # paths = [os.path.join(path,args.suffix) for path in tmp] else: print("No folders point are provided. Use current working path") inputpath = os.path.join(cwd) paths = [cwd] out = [] phases = { 'liquid': 0, 'pv': 1, 'ppv': 2, 'akimotoite': 3, 'enstatite': 4, 'major': 5, 'unkown': 9
import shutil import glob from shared_functions import merge_sel, remove_recal_traj_files, load_paths parser = argparse.ArgumentParser() parser.add_argument("--delete","-d",help="to delete") parser.add_argument("--appenddelete","-ad",help="append to delete") parser.add_argument("--inputpath","-ip",help="input path file") args = parser.parse_args() cwd = os.getcwd() if args.inputpath: print("Check files in {0} ".format(args.inputpath)) paths = load_paths(args.inputpath) else: print("No folders point are provided. Use default value folders") paths = [cwd] if args.delete: print("To delete {0} ".format(args.delete)) delete = args.delete delete = delete.split() else: print("No Files provided!") delete = ['PROCAR','CHGCAR','CHG', 'REPORT','WAVECAR','bsfoohpymelt', \ 'EIGENVAL','IBZKPT', 'PCDAT','pet.dat','sub_job.sh','DOSCAR','vasprun.xml',\ 'bsfoohpymelt-grace','dipole','inp.vis','XDATCAR.xzy','unwrap*']
parser.add_argument("--deepmd", "-d", type=str, default='deepmd_relax', help="deepmd folder for relax runs") args = parser.parse_args() cwd = os.getcwd() deepmds = args.deepmd.split('-') out = [] print("Check files in {0} ".format(args.inputpath)) inputpath = args.inputpath tmp = load_paths(inputpath, level='vasp') # actually we can just use `recal` level if isinstance(tmp[0], list): paths = [] for i in range(len(tmp[2])): if tmp[1][i] > 0: # only keep relax > 0 paths.append(os.path.join(tmp[2][i], 'recal')) else: paths = [os.path.join(path, 'recal') for path in tmp] for path in paths: for deepmd in deepmds: deepmd_path = os.path.join(path, deepmd) if os.path.exists(deepmd_path): out.append(deepmd_path) with open('folders_to_train', 'w') as ft:
parser.add_argument("--range", "-r", type=str, help="0-2, means from 0 to 2, default is for all folders") parser.add_argument("--run_vasp", "-rv", help="run vasp?, default without input is Yes") args = parser.parse_args() print(args.run_vasp) cwd = os.getcwd() if args.inputpath: from shared_functions import load_paths print("Check files in {0} ".format(args.inputpath)) inputpath = args.inputpath paths = load_paths(inputpath) else: print("input path are provided.") paths = [cwd] if args.inputfile: print("Check files in {0} ".format(args.inputfile)) inputfile = args.inputfile else: print("No folders point are provided. Use default value folders") inputfile = os.path.join(cwd, 'inputs') sel_nsw = None if args.range: tmp = [int(i) for i in args.range.split('-')] sel_nsw = range(tmp[0], tmp[1], args.step)