Merge pull request #15 from HideyoshiNakazone/feature/better-config-implementation

Feature/better config implementation

diceplayer/config/dice_config.py

@@ -0,0 +1,44 @@
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from pydantic import BaseModel, Field
+from typing_extensions import List, Literal
+
+from dataclasses import dataclass, fields
+
+
+class DiceConfig(BaseModel):
+    """
+    Data Transfer Object for the Dice configuration.
+    """
+
+    ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
+    outname: str = Field(
+        ..., description="Name of the output file for the simulation results"
+    )
+    dens: float = Field(..., description="Density of the system")
+    nmol: List[int] = Field(
+        ..., description="List of the number of molecules for each component"
+    )
+    nstep: List[int] = Field(
+        ...,
+        description="List of the number of steps for each component",
+        min_length=2,
+        max_length=3,
+    )
+
+    upbuf: int = Field(
+        360, description="Buffer size for the potential energy calculations"
+    )
+    combrule: Literal["+", "*"] = Field(
+        "*", description="Combination rule for the Lennard-Jones potential"
+    )
+    isave: int = Field(1000, description="Frequency of saving the simulation results")
+    press: float = Field(1.0, description="Pressure of the system")
+    temp: float = Field(300.0, description="Temperature of the system")
+    progname: str = Field(
+        "dice", description="Name of the program to run the simulation"
+    )
+    randominit: str = Field(
+        "first", description="Method for initializing the random number generator"
+    )
+    seed: int | None = Field(None, description="Seed for the random number generator")

diceplayer/config/gaussian_config.py

@@ -0,0 +1,29 @@
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from pydantic import BaseModel, Field
+from typing_extensions import Literal
+
+from dataclasses import dataclass, fields
+
+
+class GaussianConfig(BaseModel):
+    """
+    Data Transfer Object for the Gaussian configuration.
+    """
+
+    level: str = Field(..., description="Level of theory for the QM calculations")
+    qmprog: Literal["g03", "g09", "g16"] = Field(
+        "g16", description="QM program to use for the calculations"
+    )
+
+    chgmult: list[int] = Field(
+        default_factory=lambda: [0, 1],
+        description="List of charge and multiplicity for the QM calculations",
+    )
+    pop: str = Field(
+        "chelpg", description="Population analysis method for the QM calculations"
+    )
+    chg_tol: float = Field(0.01, description="Charge tolerance for the QM calculations")
+    keywords: str = Field(
+        None, description="Additional keywords for the QM calculations"
+    )

diceplayer/config/player_config.py

@@ -0,0 +1,49 @@
+from diceplayer.config.dice_config import DiceConfig
+from diceplayer.config.gaussian_config import GaussianConfig
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from pydantic import BaseModel, Field, field_validator, model_validator
+from typing_extensions import Self
+
+from dataclasses import dataclass, fields
+from pathlib import Path
+
+MIN_STEP = 20000
+
+
+class PlayerConfig(BaseModel):
+    """
+    Data Transfer Object for the player configuration.
+    """
+
+    opt: bool = Field(..., description="Whether to perform geometry optimization")
+    maxcyc: int = Field(
+        ..., description="Maximum number of cycles for the geometry optimization"
+    )
+    nprocs: int = Field(
+        ..., description="Number of processors to use for the QM calculations"
+    )
+    ncores: int = Field(
+        ..., description="Number of cores to use for the QM calculations"
+    )
+
+    dice: DiceConfig = Field(..., description="Dice configuration")
+    gaussian: GaussianConfig = Field(..., description="Gaussian configuration")
+
+    mem: int = Field(None, description="Memory configuration")
+    switchcyc: int = Field(3, description="Switch cycle configuration")
+    qmprog: str = Field("g16", description="QM program to use for the calculations")
+    altsteps: int = Field(
+        20000, description="Number of steps for the alternate simulation"
+    )
+    geoms_file: Path = Field(
+        "geoms.xyz", description="File name for the geometries output"
+    )
+    simulation_dir: Path = Field(
+        "simfiles", description="Directory name for the simulation files"
+    )
+
+    @model_validator(mode="after")
+    def validate_altsteps(self) -> Self:
+        self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000
+        return self

diceplayer/player.py

@@ -1,7 +1,7 @@
 from diceplayer import VERSION, logger
-from diceplayer.shared.config.dice_config import DiceConfig
+from diceplayer.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.config.gaussian_config import GaussianConfig
-from diceplayer.shared.config.player_config import PlayerConfig
+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
@@ -12,13 +12,13 @@ from diceplayer.shared.utils.misc import weekday_date_time
 from diceplayer.shared.utils.ptable import atomsymb
 
 import yaml
+from pydantic import BaseModel
+from typing_extensions import Tuple, Type
 
 import os
 import pickle
 import sys
-from dataclasses import fields
 from pathlib import Path
-from typing import Tuple, Type
 
 ENV = ["OMP_STACKSIZE"]
 
@@ -108,14 +108,15 @@ class Player:
         geoms_file_path.touch()
 
     def print_keywords(self) -> None:
-        def log_keywords(config: Dataclass, dto: Type[Dataclass]):
+        def log_keywords(config: BaseModel):
-            for key in sorted(list(map(lambda f: f.name, fields(dto)))):
+            for key, value in sorted(config.model_dump().items()):
-                if getattr(config, key) is not None:
+                if value is None:
-                    if isinstance(getattr(config, key), list):
+                    continue
-                        string = " ".join(str(x) for x in getattr(config, key))
+                if isinstance(value, list):
+                    string = " ".join(str(x) for x in value)
                     logger.info(f"{key} = [ {string} ]")
                 else:
-                        logger.info(f"{key} = {getattr(config, key)}")
+                    logger.info(f"{key} = {value}")
 
         logger.info(
             f"##########################################################################################\n"
@@ -138,7 +139,7 @@ class Player:
             "------------------------------------------------------------------------------------------\n"
         )
 
-        log_keywords(self.config.dice, DiceConfig)
+        log_keywords(self.config.dice)
 
         logger.info(
             "------------------------------------------------------------------------------------------\n"
@@ -146,7 +147,7 @@ class Player:
             "------------------------------------------------------------------------------------------\n"
         )
 
-        log_keywords(self.config.gaussian, GaussianDTO)
+        log_keywords(self.config.gaussian)
 
         logger.info("\n")
 
@@ -427,7 +428,7 @@ class Player:
 
     @staticmethod
     def set_config(data: dict) -> PlayerConfig:
-        return PlayerConfig.from_dict(data)
+        return PlayerConfig.model_validate(data)
 
     @staticmethod
     def read_keywords(infile) -> dict:

diceplayer/shared/config/dice_config.py

@@ -1,51 +0,0 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass, fields
-from typing import List
-
-
-@dataclass
-class DiceConfig(Dataclass):
-    """
-    Data Transfer Object for the Dice configuration.
-    """
-
-    ljname: str
-    outname: str
-    dens: float
-    nmol: List[int]
-    nstep: List[int]
-
-    upbuf = 360
-    combrule = "*"
-    isave: int = 1000
-    press: float = 1.0
-    temp: float = 300.0
-    progname: str = "dice"
-    randominit: str = "first"
-
-    def __post_init__(self):
-        if not isinstance(self.ljname, str):
-            raise ValueError("Error: 'ljname' keyword not specified in config file")
-
-        if not isinstance(self.outname, str):
-            raise ValueError("Error: 'outname' keyword not specified in config file")
-
-        if not isinstance(self.dens, float):
-            raise ValueError("Error: 'dens' keyword not specified in config file")
-
-        if not isinstance(self.nmol, list):
-            raise ValueError(
-                "Error: 'nmol' keyword not defined appropriately in config file"
-            )
-
-        if not isinstance(self.nstep, list) or len(self.nstep) not in (2, 3):
-            raise ValueError(
-                "Error: 'nstep' keyword not defined appropriately in config file"
-            )
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)

diceplayer/shared/config/gaussian_config.py

@@ -1,30 +0,0 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass, fields
-
-
-@dataclass
-class GaussianDTO(Dataclass):
-    """
-    Data Transfer Object for the Gaussian configuration.
-    """
-
-    level: str
-    qmprog: str
-
-    chgmult = [0, 1]
-    pop: str = "chelpg"
-    chg_tol: float = 0.01
-    keywords: str = None
-
-    def __post_init__(self):
-        if self.qmprog not in ("g03", "g09", "g16"):
-            raise ValueError("Error: invalid qmprog value.")
-        if self.level is None:
-            raise ValueError("Error: 'level' keyword not specified in config file.")
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)

diceplayer/shared/config/player_config.py

@@ -1,46 +0,0 @@
-from diceplayer.shared.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass, fields
-
-
-@dataclass
-class PlayerConfig(Dataclass):
-    """
-    Data Transfer Object for the player configuration.
-    """
-
-    opt: bool
-    maxcyc: int
-    nprocs: int
-    ncores: int
-
-    dice: DiceConfig
-    gaussian: GaussianDTO
-
-    mem: int = None
-    switchcyc: int = 3
-    qmprog: str = "g16"
-    altsteps: int = 20000
-    geoms_file = "geoms.xyz"
-    simulation_dir = "simfiles"
-
-    def __post_init__(self):
-        MIN_STEP = 20000
-        # altsteps value is always the nearest multiple of 1000
-        self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        if params["dice"] is None:
-            raise ValueError("Error: 'dice' keyword not specified in config file.")
-        params["dice"] = DiceConfig.from_dict(params["dice"])
-
-        if params["gaussian"] is None:
-            raise ValueError("Error: 'gaussian' keyword not specified in config file.")
-        params["gaussian"] = GaussianDTO.from_dict(params["gaussian"])
-
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)

diceplayer/shared/environment/molecule.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-from typing import TYPE_CHECKING
+from typing_extensions import TYPE_CHECKING
 
 if TYPE_CHECKING:
     from nptyping import Float, NDArray, Shape
@@ -12,10 +12,10 @@ from diceplayer.shared.utils.ptable import ghost_number
 
 import numpy as np
 from numpy.linalg import linalg
+from typing_extensions import Any, List, Tuple, Union
 
 import math
 from copy import deepcopy
-from typing import Any, List, Tuple, Union
 
 
 class Molecule:

diceplayer/shared/environment/system.py

@@ -5,10 +5,10 @@ from diceplayer.shared.utils.ptable import atomsymb
 
 import numpy as np
 from numpy import linalg
+from typing_extensions import List, TextIO, Tuple
 
 import math
 from copy import deepcopy
-from typing import List, TextIO, Tuple
 
 
 class System:

diceplayer/shared/interface/__interface.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.system import System
 
 from abc import ABC, abstractmethod

diceplayer/shared/interface/dice_interface.py

@@ -1,11 +1,12 @@
 from __future__ import annotations
 
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.system import System
 from diceplayer.shared.interface import Interface
 
 from setproctitle import setproctitle
+from typing_extensions import Final, TextIO
 
 import os
 import random
@@ -15,7 +16,6 @@ import sys
 import time
 from multiprocessing import Process, connection
 from pathlib import Path
-from typing import Final, TextIO
 
 DICE_END_FLAG: Final[str] = "End of simulation"
 DICE_FLAG_LINE: Final[int] = -2
@@ -356,9 +356,10 @@ class DiceInterface(Interface):
                     )
 
     def run_dice_file(self, cycle: int, proc: int, file_name: str):
-        with open(Path(file_name), "r") as infile, open(
+        with (
-            Path(file_name + ".out"), "w"
+            open(Path(file_name), "r") as infile,
-        ) as outfile:
+            open(Path(file_name + ".out"), "w") as outfile,
+        ):
             if shutil.which("bash") is not None:
                 exit_status = subprocess.call(
                     [

diceplayer/shared/interface/gaussian_interface.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+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
@@ -11,13 +11,13 @@ from diceplayer.shared.utils.ptable import atomsymb
 
 import numpy as np
 from nptyping import NDArray
+from typing_extensions import Any, Dict, List, Tuple
 
 import os
 import shutil
 import subprocess
 import textwrap
 from pathlib import Path
-from typing import Any, Dict, List, Tuple
 
 
 class GaussianInterface(Interface):

diceplayer/shared/utils/dataclass_protocol.py

@@ -1,4 +1,4 @@
-from typing import Protocol, runtime_checkable
+from typing_extensions import Protocol, runtime_checkable
 
 
 @runtime_checkable

diceplayer/shared/utils/misc.py

@@ -1,9 +1,10 @@
+from typing_extensions import Final
+
 import gzip
 import os
 import shutil
 import sys
 import time
-from typing import Final
 
 #######################################  constants  ######################################
 

poetry.lock

@@ -1,5 +1,17 @@
 # This file is automatically @generated by Poetry 2.3.2 and should not be changed by hand.
 
+[[package]]
+name = "annotated-types"
+version = "0.7.0"
+description = "Reusable constraint types to use with typing.Annotated"
+optional = false
+python-versions = ">=3.8"
+groups = ["main"]
+files = [
+    {file = "annotated_types-0.7.0-py3-none-any.whl", hash = "sha256:1f02e8b43a8fbbc3f3e0d4f0f4bfc8131bcb4eebe8849b8e5c773f3a1c582a53"},
+    {file = "annotated_types-0.7.0.tar.gz", hash = "sha256:aff07c09a53a08bc8cfccb9c85b05f1aa9a2a6f23728d790723543408344ce89"},
+]
+
 [[package]]
 name = "argparse"
 version = "1.4.0"
@@ -407,6 +419,162 @@ nodeenv = ">=0.11.1"
 pyyaml = ">=5.1"
 virtualenv = ">=20.10.0"
 
+[[package]]
+name = "pydantic"
+version = "2.12.5"
+description = "Data validation using Python type hints"
+optional = false
+python-versions = ">=3.9"
+groups = ["main"]
+files = [
+    {file = "pydantic-2.12.5-py3-none-any.whl", hash = "sha256:e561593fccf61e8a20fc46dfc2dfe075b8be7d0188df33f221ad1f0139180f9d"},
+    {file = "pydantic-2.12.5.tar.gz", hash = "sha256:4d351024c75c0f085a9febbb665ce8c0c6ec5d30e903bdb6394b7ede26aebb49"},
+]
+
+[package.dependencies]
+annotated-types = ">=0.6.0"
+pydantic-core = "2.41.5"
+typing-extensions = ">=4.14.1"
+typing-inspection = ">=0.4.2"
+
+[package.extras]
+email = ["email-validator (>=2.0.0)"]
+timezone = ["tzdata ; python_version >= \"3.9\" and platform_system == \"Windows\""]
+
+[[package]]
+name = "pydantic-core"
+version = "2.41.5"
+description = "Core functionality for Pydantic validation and serialization"
+optional = false
+python-versions = ">=3.9"
+groups = ["main"]
+files = [
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+    {file = "pydantic_core-2.41.5-pp311-pypy311_pp73-musllinux_1_1_aarch64.whl", hash = "sha256:03b77d184b9eb40240ae9fd676ca364ce1085f203e1b1256f8ab9984dca80a84"},
+    {file = "pydantic_core-2.41.5-pp311-pypy311_pp73-musllinux_1_1_armv7l.whl", hash = "sha256:a668ce24de96165bb239160b3d854943128f4334822900534f2fe947930e5770"},
+    {file = "pydantic_core-2.41.5-pp311-pypy311_pp73-musllinux_1_1_x86_64.whl", hash = "sha256:f14f8f046c14563f8eb3f45f499cc658ab8d10072961e07225e507adb700e93f"},
+    {file = "pydantic_core-2.41.5-pp311-pypy311_pp73-win_amd64.whl", hash = "sha256:56121965f7a4dc965bff783d70b907ddf3d57f6eba29b6d2e5dabfaf07799c51"},
+    {file = "pydantic_core-2.41.5.tar.gz", hash = "sha256:08daa51ea16ad373ffd5e7606252cc32f07bc72b28284b6bc9c6df804816476e"},
+]
+
+[package.dependencies]
+typing-extensions = ">=4.14.1"
+
 [[package]]
 name = "pyyaml"
 version = "6.0.1"
@@ -583,16 +751,31 @@ files = [
 
 [[package]]
 name = "typing-extensions"
-version = "4.12.2"
+version = "4.15.0"
-description = "Backported and Experimental Type Hints for Python 3.8+"
+description = "Backported and Experimental Type Hints for Python 3.9+"
 optional = false
-python-versions = ">=3.8"
+python-versions = ">=3.9"
 groups = ["main", "dev"]
 files = [
-    {file = "typing_extensions-4.12.2-py3-none-any.whl", hash = "sha256:04e5ca0351e0f3f85c6853954072df659d0d13fac324d0072316b67d7794700d"},
+    {file = "typing_extensions-4.15.0-py3-none-any.whl", hash = "sha256:f0fa19c6845758ab08074a0cfa8b7aecb71c999ca73d62883bc25cc018c4e548"},
-    {file = "typing_extensions-4.12.2.tar.gz", hash = "sha256:1a7ead55c7e559dd4dee8856e3a88b41225abfe1ce8df57b7c13915fe121ffb8"},
+    {file = "typing_extensions-4.15.0.tar.gz", hash = "sha256:0cea48d173cc12fa28ecabc3b837ea3cf6f38c6d1136f85cbaaf598984861466"},
 ]
-markers = {main = "python_version == \"3.9\"", dev = "python_version < \"3.11\""}
+markers = {dev = "python_version < \"3.11\""}
+
+[[package]]
+name = "typing-inspection"
+version = "0.4.2"
+description = "Runtime typing introspection tools"
+optional = false
+python-versions = ">=3.9"
+groups = ["main"]
+files = [
+    {file = "typing_inspection-0.4.2-py3-none-any.whl", hash = "sha256:4ed1cacbdc298c220f1bd249ed5287caa16f34d44ef4e9c3d0cbad5b521545e7"},
+    {file = "typing_inspection-0.4.2.tar.gz", hash = "sha256:ba561c48a67c5958007083d386c3295464928b01faa735ab8547c5692e87f464"},
+]
+
+[package.dependencies]
+typing-extensions = ">=4.12.0"
 
 [[package]]
 name = "virtualenv"
@@ -618,4 +801,4 @@ test = ["covdefaults (>=2.3)", "coverage (>=7.2.7)", "coverage-enable-subprocess
 [metadata]
 lock-version = "2.1"
 python-versions = ">=3.9"
-content-hash = "f1adb46e996bb9ce175110b2924da21fb8d5b7e2818dc981fca266ea95d51d3d"
+content-hash = "5279a27d4c4f2d07ca08ba879729efb8e7259c64907bbac87e5f574818eb66e2"

pyproject.toml

@@ -23,6 +23,8 @@ argparse = "^1.4.0"
 setproctitle = "^1.3.2"
 pyyaml = "^6.0"
 nptyping = "^2.5.0"
+pydantic = "^2.12.5"
+typing-extensions = "^4.15.0"
 
 
 [tool.poetry.group.dev.dependencies]

tests/config/test_dice_dto.py

@@ -1,4 +1,4 @@
-from diceplayer.shared.config.dice_config import DiceConfig
+from diceplayer.config.dice_config import DiceConfig
 
 import unittest
 
@@ -83,7 +83,7 @@ class TestDiceDto(unittest.TestCase):
             )
 
     def test_from_dict(self):
-        dice_dto = DiceConfig.from_dict(
+        dice_dto = DiceConfig.model_validate(
             {
                 "ljname": "test",
                 "outname": "test",

tests/config/test_gaussian_dto.py

@@ -1,21 +1,21 @@
-from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.config.gaussian_config import GaussianConfig
 
 import unittest
 
 
 class TestGaussianDTO(unittest.TestCase):
     def test_class_instantiation(self):
-        gaussian_dto = GaussianDTO(
+        gaussian_dto = GaussianConfig(
             level="test",
             qmprog="g16",
             keywords="test",
         )
 
-        self.assertIsInstance(gaussian_dto, GaussianDTO)
+        self.assertIsInstance(gaussian_dto, GaussianConfig)
 
     def test_is_valid_qmprog(self):
         with self.assertRaises(ValueError):
-            gaussian_dto = GaussianDTO(
+            gaussian_dto = GaussianConfig(
                 level="test",
                 qmprog="test",
                 keywords="test",
@@ -23,14 +23,14 @@ class TestGaussianDTO(unittest.TestCase):
 
     def test_is_valid_level(self):
         with self.assertRaises(ValueError):
-            gaussian_dto = GaussianDTO(
+            gaussian_dto = GaussianConfig(
                 level=None,
                 qmprog="g16",
                 keywords="test",
             )
 
     def test_from_dict(self):
-        gaussian_dto = GaussianDTO.from_dict(
+        gaussian_dto = GaussianConfig.model_validate(
             {
                 "level": "test",
                 "qmprog": "g16",
@@ -38,7 +38,7 @@ class TestGaussianDTO(unittest.TestCase):
             }
         )
 
-        self.assertIsInstance(gaussian_dto, GaussianDTO)
+        self.assertIsInstance(gaussian_dto, GaussianConfig)
 
 
 if __name__ == "__main__":

tests/config/test_player_dto.py

@@ -1,6 +1,6 @@
-from diceplayer.shared.config.dice_config import DiceConfig
+from diceplayer.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.config.gaussian_config import GaussianConfig
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 
 import unittest
 
@@ -36,7 +36,7 @@ class TestPlayerDTO(unittest.TestCase):
             nmol=[1],
             nstep=[1, 1],
         )
-        self.gaussian_dto = GaussianDTO(
+        self.gaussian_dto = GaussianConfig(
             level="test",
             qmprog="g16",
             keywords="test",
@@ -55,7 +55,7 @@ class TestPlayerDTO(unittest.TestCase):
 
         self.assertIsInstance(player_dto, PlayerConfig)
         self.assertIsInstance(player_dto.dice, DiceConfig)
-        self.assertIsInstance(player_dto.gaussian, GaussianDTO)
+        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
 
     def test_min_altsteps(self):
         player_dto = PlayerConfig(
@@ -72,11 +72,11 @@ class TestPlayerDTO(unittest.TestCase):
         self.assertEqual(player_dto.altsteps, 20000)
 
     def test_from_dict(self):
-        player_dto = PlayerConfig.from_dict(get_config_dict())
+        player_dto = PlayerConfig.model_validate(get_config_dict())
 
         self.assertIsInstance(player_dto, PlayerConfig)
         self.assertIsInstance(player_dto.dice, DiceConfig)
-        self.assertIsInstance(player_dto.gaussian, GaussianDTO)
+        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
 
 
 if __name__ == "__main__":

tests/mocks/mock_proc.py

@@ -1,5 +1,6 @@
+from typing_extensions import List
+
 import itertools
-from typing import List
 
 
 class MockProc:

tests/shared/interface/test_dice_interface.py

@@ -1,5 +1,5 @@
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+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
@@ -19,7 +19,7 @@ class TestDiceInterface(unittest.TestCase):
         logger.set_logger(stream=io.StringIO())
 
         config = yaml.load(get_config_example(), Loader=yaml.Loader)
-        self.config = PlayerConfig.from_dict(config["diceplayer"])
+        self.config = PlayerConfig.model_validate(config["diceplayer"])
 
     def test_class_instantiation(self):
         dice = DiceInterface()

tests/shared/interface/test_gaussian_interface.py

@@ -1,5 +1,5 @@
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.system import System
 from diceplayer.shared.interface.gaussian_interface import GaussianInterface
 from tests.mocks.mock_inputs import get_config_example
@@ -16,7 +16,7 @@ class TestGaussianInterface(unittest.TestCase):
         logger.set_logger(stream=io.StringIO())
 
         config = yaml.load(get_config_example(), Loader=yaml.Loader)
-        self.config = PlayerConfig.from_dict(config["diceplayer"])
+        self.config = PlayerConfig.model_validate(config["diceplayer"])
 
     def test_class_instantiation(self):
         gaussian_interface = GaussianInterface()

tests/test_player.py

@@ -71,6 +71,7 @@ class TestPlayer(unittest.TestCase):
             "INFO:diceplayer:Environment variables:",
             "INFO:diceplayer:OMP_STACKSIZE = Not set\n",
             "INFO:diceplayer:------------------------------------------------------------------------------------------\n                         DICE variables being used in this run:\n------------------------------------------------------------------------------------------\n",
+            "INFO:diceplayer:combrule = *",
             "INFO:diceplayer:dens = 0.75",
             "INFO:diceplayer:isave = 1000",
             "INFO:diceplayer:ljname = phb.ljc",
@@ -81,8 +82,10 @@ class TestPlayer(unittest.TestCase):
             "INFO:diceplayer:progname = ~/.local/bin/dice",
             "INFO:diceplayer:randominit = first",
             "INFO:diceplayer:temp = 300.0",
+            "INFO:diceplayer:upbuf = 360",
             "INFO:diceplayer:------------------------------------------------------------------------------------------\n                         GAUSSIAN variables being used in this run:\n------------------------------------------------------------------------------------------\n",
             "INFO:diceplayer:chg_tol = 0.01",
+            "INFO:diceplayer:chgmult = [ 0 1 ]",
             "INFO:diceplayer:keywords = freq",
             "INFO:diceplayer:level = MP2/aug-cc-pVDZ",
             "INFO:diceplayer:pop = chelpg",