Changes Versioning System for Better Publicly

diceplayer/player.py

@@ -1,5 +1,3 @@
-import pickle
-
 from diceplayer.shared.interface.gaussian_interface import GaussianInterface
 from diceplayer.shared.interface.dice_interface import DiceInterface
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
@@ -16,6 +14,7 @@ from diceplayer import logger
 from dataclasses import fields
 from typing import Type, Tuple
 from pathlib import Path
+import pickle
 import yaml
 import sys
 import os

diceplayer/shared/interface/dice_interface.py

@@ -166,14 +166,11 @@ class DiceInterface(Interface):
     def _make_init_file(self, proc_dir: Path, last_xyz_file: TextIO):
         xyz_lines = last_xyz_file.readlines()
 
-        HEADER_LENGTH = 2
-        MAIN_MOLECULE_LENGTH = len(self.system.molecule[0].atom)
-
-        SECONDARY_MOLECULES_LENGTH = HEADER_LENGTH + MAIN_MOLECULE_LENGTH
+        SECONDARY_MOLECULE_LENGTH = 0
         for i in range(1, len(self.step.dice.nmol)):
-            SECONDARY_MOLECULES_LENGTH += self.step.dice.nmol[i] * len(self.system.molecule[i].atom)
+            SECONDARY_MOLECULE_LENGTH += self.step.dice.nmol[i] * len(self.system.molecule[i].atom)
 
-        xyz_lines = xyz_lines[HEADER_LENGTH + MAIN_MOLECULE_LENGTH: SECONDARY_MOLECULES_LENGTH]
+        xyz_lines = xyz_lines[-SECONDARY_MOLECULE_LENGTH:]
 
         input_file = Path(proc_dir, self.step.dice.outname + ".xy")
         with open(input_file, 'w') as f: