chore: better project structure

diceplayer/__init__.py

@@ -1,4 +1,4 @@
-from diceplayer.shared.utils.logger import Logger
+from diceplayer.utils import Logger
 
 from importlib import metadata
 

diceplayer/environment/__init__.py

@@ -0,0 +1,6 @@
+from .atom import Atom
+from .molecule import Molecule
+from .system import System
+
+
+__all__ = ["Atom", "Molecule", "System"]

diceplayer/environment/atom.py

@@ -1,4 +1,4 @@
-from diceplayer.shared.utils.ptable import atommass
+from diceplayer.utils.ptable import atommass
 
 
 class Atom:

diceplayer/environment/molecule.py

@@ -7,9 +7,9 @@ if TYPE_CHECKING:
     from nptyping import Float, NDArray, Shape
 
 from diceplayer import logger
-from diceplayer.shared.environment.atom import Atom
-from diceplayer.shared.utils.misc import BOHR2ANG
-from diceplayer.shared.utils.ptable import ghost_number
+from diceplayer.environment.atom import Atom
+from diceplayer.utils.misc import BOHR2ANG
+from diceplayer.utils.ptable import ghost_number
 
 import numpy as np
 from numpy.linalg import linalg

diceplayer/environment/system.py

@@ -1,6 +1,6 @@
 from diceplayer import logger
-from diceplayer.shared.environment.molecule import Molecule
-from diceplayer.shared.utils.misc import BOHR2ANG
+from diceplayer.environment.molecule import Molecule
+from diceplayer.utils.misc import BOHR2ANG
 
 import numpy as np
 from numpy import linalg

diceplayer/interface/__init__.py

@@ -0,0 +1,6 @@
+from .__interface import Interface
+from .dice_interface import DiceInterface
+from .gaussian_interface import GaussianInterface
+
+
+__all__ = ["Interface", "DiceInterface", "GaussianInterface"]

diceplayer/interface/__interface.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 from diceplayer.config.player_config import PlayerConfig
-from diceplayer.shared.environment.system import System
+from diceplayer.environment.system import System
 
 from abc import ABC, abstractmethod
 

diceplayer/interface/dice_interface.py

@@ -2,8 +2,8 @@ from __future__ import annotations
 
 from diceplayer import logger
 from diceplayer.config.player_config import PlayerConfig
-from diceplayer.shared.environment.system import System
-from diceplayer.shared.interface import Interface
+from diceplayer.environment.system import System
+from diceplayer.interface import Interface
 
 from setproctitle import setproctitle
 from typing_extensions import Final, TextIO

diceplayer/interface/gaussian_interface.py

@@ -2,12 +2,12 @@ from __future__ import annotations
 
 from diceplayer import logger
 from diceplayer.config.player_config import PlayerConfig
-from diceplayer.shared.environment.atom import Atom
-from diceplayer.shared.environment.molecule import Molecule
-from diceplayer.shared.environment.system import System
-from diceplayer.shared.interface import Interface
-from diceplayer.shared.utils.misc import date_time
-from diceplayer.shared.utils.ptable import atomsymb
+from diceplayer.environment.atom import Atom
+from diceplayer.environment.molecule import Molecule
+from diceplayer.environment.system import System
+from diceplayer.interface import Interface
+from diceplayer.utils.misc import date_time
+from diceplayer.utils.ptable import atomsymb
 
 import numpy as np
 from nptyping import NDArray

diceplayer/player.py

@@ -1,12 +1,8 @@
 from diceplayer import VERSION, logger
 from diceplayer.config.player_config import PlayerConfig
-from diceplayer.shared.environment.atom import Atom
-from diceplayer.shared.environment.molecule import Molecule
-from diceplayer.shared.environment.system import System
-from diceplayer.shared.interface.dice_interface import DiceInterface
-from diceplayer.shared.interface.gaussian_interface import GaussianInterface
-from diceplayer.shared.utils.misc import weekday_date_time
-from diceplayer.shared.utils.ptable import atomsymb
+from diceplayer.environment import Atom, Molecule, System
+from diceplayer.interface import DiceInterface, GaussianInterface
+from diceplayer.utils import atomsymb, weekday_date_time
 
 import yaml
 from pydantic import BaseModel

diceplayer/shared/interface/__init__.py

@@ -1,4 +0,0 @@
-from .__interface import Interface
-
-
-__all__ = ["Interface"]

diceplayer/utils/__init__.py

@@ -0,0 +1,22 @@
+from .logger import Logger, valid_logger
+from .misc import (
+    compress_files_1mb,
+    date_time,
+    make_qm_dir,
+    make_step_dir,
+    weekday_date_time,
+)
+from .ptable import atommass, atomsymb
+
+
+__all__ = [
+    "Logger",
+    "valid_logger",
+    "atomsymb",
+    "atommass",
+    "weekday_date_time",
+    "date_time",
+    "compress_files_1mb",
+    "make_step_dir",
+    "make_qm_dir",
+]