Read Potentials and Initial Testing

diceplayer/shared/config/dice_dto.py

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+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dataclasses import dataclass
+from dacite import from_dict
+from typing import List
+
+
+@dataclass
+class DiceDTO(Dataclass):
+
+    ljname: str
+    outname: str
+    ncores: int
+    dens: float
+    nmol: List[int]
+    nstep: List[int]
+
+    upbuf = 360
+    combrule = "*"
+    isave: int = 1000
+    press: float = 1.0
+    temp: float = 300.0
+    randominit: str = 'first'
+
+    def __post_init__(self):
+
+        if self.ljname is None:
+            raise ValueError(
+                "Error: 'ljname' keyword not specified in config file"
+            )
+
+        if self.outname is None:
+            raise ValueError(
+                "Error: 'outname' keyword not specified in config file"
+            )
+
+        if self.dens is None:
+            raise ValueError(
+                "Error: 'dens' keyword not specified in config file"
+            )
+
+        if self.nmol == 0:
+            raise ValueError(
+                "Error: 'nmol' keyword not defined appropriately in config file"
+            )
+
+        if self.nstep == 0:
+            raise ValueError(
+                "Error: 'nstep' keyword not defined appropriately in config file"
+            )
+
+    @classmethod
+    def from_dict(cls, param: dict):
+        return from_dict(DiceDTO, param)

diceplayer/shared/config/gaussian_dto.py

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+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dataclasses import dataclass
+from dacite import from_dict
+
+
+@dataclass
+class GaussianDTO(Dataclass):
+    level: str
+    qmprog: str
+    keywords: str
+
+    chgmult = [0, 1]
+    pop: str = 'chelpg'
+
+    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, param: dict):
+        return from_dict(GaussianDTO, param)

diceplayer/shared/config/player_dto.py

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+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dataclasses import dataclass
+from dacite import from_dict
+
+
+@dataclass
+class PlayerDTO(Dataclass):
+    opt: bool
+    maxcyc: int
+    nprocs: int
+
+    qmprog: str = 'g16'
+    altsteps: int = 20000
+    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, param: dict):
+        return from_dict(PlayerDTO, param)