91 lines
3.2 KiB
Python
91 lines
3.2 KiB
Python
from diceplayer.config.dice_config import DiceConfig
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from diceplayer.config.gaussian_config import GaussianConfig
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from pydantic import BaseModel, ConfigDict, Field, model_validator
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from typing_extensions import Any
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from enum import Enum
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from pathlib import Path
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MIN_STEP = 20000
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STEP_INCREMENT = 1000
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class RoutineType(str, Enum):
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CHARGE = "charge"
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GEOMETRY = "geometry"
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BOTH = "both"
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class PlayerConfig(BaseModel):
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"""
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Configuration for DICEPlayer simulations.
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Attributes:
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type: Type of simulation to perform (charge, geometry, or both).
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max_cyc: Maximum number of cycles for the geometry optimization.
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switch_cyc: Cycle at which to switch from charge to geometry optimization (if type is "both").
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mem: Memory configuration for QM calculations.
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nprocs: Number of processors to use for QM calculations.
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ncores: Number of cores to use for QM calculations.
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dice: Configuration parameters specific to DICE simulations.
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gaussian: Configuration parameters specific to Gaussian calculations.
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altsteps: Number of steps for the alternate simulation (default: 20000).
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geoms_file: File name for the geometries output (default: "geoms.xyz").
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simulation_dir: Directory name for the simulation files (default: "simfiles").
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"""
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model_config = ConfigDict(
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frozen=True,
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)
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type: RoutineType = Field(..., description="Type of simulation to perform")
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max_cyc: int = Field(
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..., description="Maximum number of cycles for the geometry optimization", gt=0
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)
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switch_cyc: int = Field(..., description="Switch cycle configuration")
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mem: int = Field(None, description="Memory configuration")
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ncores: int = Field(
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..., description="Number of cores to use for the QM calculations"
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)
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dice: DiceConfig = Field(..., description="Dice configuration")
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gaussian: GaussianConfig = Field(..., description="Gaussian configuration")
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altsteps: int = Field(
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20000, description="Number of steps for the alternate simulation"
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)
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geoms_file: Path = Field(
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Path("geoms.xyz"), description="File name for the geometries output"
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)
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simulation_dir: Path = Field(
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Path("simfiles"), description="Directory name for the simulation files"
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)
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@model_validator(mode="before")
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@staticmethod
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def validate_altsteps(fields) -> dict[str, Any]:
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altsteps = fields.pop("altsteps", MIN_STEP)
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fields["altsteps"] = (
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round(max(MIN_STEP, altsteps) / STEP_INCREMENT) * STEP_INCREMENT
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)
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return fields
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@model_validator(mode="before")
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@staticmethod
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def validate_switch_cyc(fields: dict[str, Any]) -> dict[str, Any]:
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max_cyc = int(fields.get("max_cyc", 0))
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switch_cyc = int(fields.get("switch_cyc", max_cyc))
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if fields.get("type") == "both" and not switch_cyc < max_cyc:
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raise ValueError("switch_cyc must be less than max_cyc when type='both'.")
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if fields.get("type") != "both" and switch_cyc != max_cyc:
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raise ValueError(
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"switch_cyc must be equal to max_cyc when type is not 'both'."
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)
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return fields
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