186 lines
4.8 KiB
Python
186 lines
4.8 KiB
Python
from diceplayer.config import PlayerConfig
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from typing_extensions import Self
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import random
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from abc import ABC
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from dataclasses import dataclass, fields
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from typing import Any, Sequence, TextIO
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@dataclass(slots=True)
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class BaseConfig(ABC):
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ncores: int
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ljname: str
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outname: str
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nmol: Sequence[int]
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temp: float
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seed: int
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isave: int
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press: float = 1.0
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def write_dice_config(self, io_writer: TextIO) -> None:
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for field in fields(self):
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key = field.name
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value = getattr(self, key)
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if value is None:
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continue
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io_writer.write(f"{key} = {self._serialize_value(value)}\n")
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io_writer.write("$end\n")
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@classmethod
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def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
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base_fields = cls._extract_base_fields(config)
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return cls(**base_fields, **kwargs)
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@staticmethod
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def _extract_base_fields(config: PlayerConfig) -> dict[str, Any]:
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seed: int
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if config.dice.seed is not None:
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seed = config.dice.seed
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else:
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seed = random.randint(0, 2**32 - 1)
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return dict(
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ncores=config.ncores,
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ljname=config.dice.ljname,
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outname=config.dice.outname,
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nmol=config.dice.nmol,
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temp=config.dice.temp,
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seed=seed,
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isave=config.dice.isave,
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press=config.dice.press,
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)
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@staticmethod
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def _get_nstep(config: PlayerConfig, idx: int) -> int:
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if len(config.dice.nstep) > idx:
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return config.dice.nstep[idx]
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return config.dice.nstep[-1]
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@staticmethod
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def _serialize_value(value: Any) -> str:
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if value is None:
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raise ValueError("DICE configuration cannot serialize None values")
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if isinstance(value, bool):
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return "yes" if value else "no"
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if isinstance(value, (list, tuple)):
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return " ".join(str(v) for v in value)
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return str(value)
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# -----------------------------------------------------
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# NVT BASE
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NVTConfig(BaseConfig):
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title: str = "Diceplayer Run - NVT"
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dens: float = 0.0
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nstep: int = 0
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vstep: int = 0
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# -----------------------------------------------------
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# NVT THERMALIZATION
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NVTTerConfig(NVTConfig):
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title: str = "Diceplayer Run - NVT Thermalization"
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upbuf: int = 360
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@classmethod
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def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
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return super(NVTTerConfig, cls).from_config(
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config,
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dens=config.dice.dens,
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nstep=cls._get_nstep(config, 0),
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upbuf=config.dice.upbuf,
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vstep=0,
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**kwargs,
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)
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# -----------------------------------------------------
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# NVT PRODUCTION
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NVTEqConfig(NVTConfig):
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title: str = "Diceplayer Run - NVT Production"
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irdf: int = 0
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@classmethod
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def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
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return super(NVTEqConfig, cls).from_config(
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config,
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dens=config.dice.dens,
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nstep=cls._get_nstep(config, 1),
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irdf=config.dice.irdf,
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vstep=0,
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**kwargs,
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)
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# -----------------------------------------------------
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# NPT BASE
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NPTConfig(BaseConfig):
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title: str = "Diceplayer Run - NPT"
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nstep: int = 0
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vstep: int = 5000
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# -----------------------------------------------------
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# NPT THERMALIZATION
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NPTTerConfig(NPTConfig):
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title: str = "Diceplayer Run - NPT Thermalization"
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dens: float | None = None
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@classmethod
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def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
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return super(NPTTerConfig, cls).from_config(
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config,
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dens=config.dice.dens,
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nstep=cls._get_nstep(config, 1),
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vstep=config.dice.vstep,
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**kwargs,
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)
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# -----------------------------------------------------
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# NPT PRODUCTION
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# -----------------------------------------------------
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@dataclass(slots=True)
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class NPTEqConfig(NPTConfig):
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title: str = "Diceplayer Run - NPT Production"
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dens: float | None = None
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@classmethod
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def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
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return super(NPTEqConfig, cls).from_config(
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config,
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dens=config.dice.dens,
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nstep=cls._get_nstep(config, 2),
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vstep=config.dice.vstep,
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**kwargs,
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) |