67 lines
1.7 KiB
Python
67 lines
1.7 KiB
Python
from typing_extensions import Final
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import gzip
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import os
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import shutil
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import sys
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import time
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####################################### constants ######################################
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BOHR2ANG: Final[float] = 0.52917721092
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ANG2BOHR: Final[float] = 1 / BOHR2ANG
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####################################### functions ######################################
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def weekday_date_time():
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return time.strftime("%A, %d %b %Y at %H:%M:%S")
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def date_time():
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return time.strftime("%d %b %Y at %H:%M:%S")
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def compress_files_1mb(path):
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working_dir = os.getcwd()
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os.chdir(path)
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files = filter(os.path.isfile, os.listdir(os.curdir))
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for file in files:
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if os.path.getsize(file) > 1024 * 1024: ## If bigger than 1MB
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filegz = file + ".gz"
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try:
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with open(file, "rb") as f_in:
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with gzip.open(filegz, "wb") as f_out:
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shutil.copyfileobj(f_in, f_out)
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except:
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sys.exit("Error: cannot compress file {}".format(file))
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os.chdir(working_dir)
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return
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def make_step_dir(cycle):
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sim_dir = "simfiles"
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step_dir = "step{:02d}".format(cycle)
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path = sim_dir + os.sep + step_dir
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if os.path.exists(path):
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sys.exit("Error: a file or directory {} already exists".format(step_dir))
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try:
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os.makedirs(path)
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except:
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sys.exit("Error: cannot make directory {}".format(step_dir))
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def make_qm_dir(cycle):
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sim_dir = "simfiles"
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step_dir = "step{:02d}".format(cycle)
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path = sim_dir + os.sep + step_dir + os.sep + "qm"
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try:
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os.makedirs(path)
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except:
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sys.exit("Error: cannot make directory {}".format(path))
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