41 lines
1.1 KiB
Python
41 lines
1.1 KiB
Python
from dataclasses import dataclass, field, fields, asdict
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@dataclass
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class Config:
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mem: int
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level: str
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n_atoms: int
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n_procs: int = 1
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pop: str = "chelpg"
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comment: str = "crystalpol"
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charge_tolerance: float = 0.02
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simulation_dir: str = "simfiles"
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mult: list = \
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field(default_factory=lambda: [0, 1])
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def __post_init__(self):
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for field in fields(self):
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value = getattr(self, field.name)
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if not isinstance(value, field.type):
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raise ValueError(
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f'Expected {field.name} to be {field.type}, '
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f'got {repr(value)}'
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)
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if self.mem is None or self.mem <= 0:
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raise ValueError(
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f'Invalid value for mem: {self.mem},'
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f'Memory must be a integer greater than 0.'
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)
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if self.n_atoms is None or self.n_atoms <= 0:
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raise ValueError(
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f'Invalid value for n_atoms: {self.mem},'
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f'Number of Atoms must be a integer greater than 0.'
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)
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def to_dict(self):
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return asdict(self)
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