Read Potentials and Initial Testing

diceplayer/shared/utils/misc.py

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