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| """Schemas for classical MD package.""" | ||
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| from __future__ import annotations | ||
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| from dataclasses import dataclass | ||
| from datetime import datetime | ||
| from typing import Optional | ||
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| from monty.json import MSONable | ||
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| from emmet.core.vasp.task_valid import TaskState | ||
| from pydantic import BaseModel, Field | ||
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| @dataclass | ||
| class MoleculeSpec(MSONable): | ||
| """A molecule schema to be output by OpenMMGenerators.""" | ||
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| name: str | ||
| count: int | ||
| formal_charge: int | ||
| charge_method: str | ||
| openff_mol: str # a tk.Molecule object serialized with to_json | ||
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| # @field_validator("openff_mol") | ||
| # @classmethod | ||
| # def _validate_openff_mol(cls, v: str) -> str: | ||
| # try: | ||
| # tk.Molecule.from_json(v) | ||
| # except Exception as e: | ||
| # raise ValueError( | ||
| # "MoleculeSpec.openff_mol must be able to be" | ||
| # "parsed with Molecule.from_json." | ||
| # ) from e | ||
| # return v | ||
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| class ClassicalMDTaskDocument(BaseModel, extra="allow"): # type: ignore[call-arg] | ||
| """Definition of the OpenMM task document.""" | ||
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| tags: Optional[list[str]] = Field( | ||
| [], title="tag", description="Metadata tagged to a given task." | ||
| ) | ||
| dir_name: Optional[str] = Field( | ||
| None, description="The directory for this VASP task" | ||
| ) | ||
| state: Optional[TaskState] = Field(None, description="State of this calculation") | ||
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| calcs_reversed: Optional[list] = Field( | ||
| None, | ||
| title="Calcs reversed data", | ||
| description="Detailed data for each VASP calculation contributing to " | ||
| "the task document.", | ||
| ) | ||
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| interchange: Optional[str] = Field( | ||
| None, description="Final output structure from the task" | ||
| ) | ||
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| molecule_specs: Optional[list[MoleculeSpec]] = Field( | ||
| None, description="Molecules within the box." | ||
| ) | ||
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| forcefield: Optional[str] = Field(None, description="forcefield") | ||
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| task_type: Optional[str] = Field(None, description="The type of calculation.") | ||
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| # task_label: Optional[str] = Field(None, description="A description of the task") | ||
| # TODO: where does task_label get added | ||
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| last_updated: Optional[datetime] = Field( | ||
| None, | ||
| description="Timestamp for the most recent calculation for this task document", | ||
| ) |
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