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)
