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Create dataclasses for calc_minimize() and calc_md() #1571

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Create dataclasses for calc_minimize() and calc_md() #1571

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Empty file added pyiron_atomistics/dataclasses/__init__.py
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31 changes: 31 additions & 0 deletions pyiron_atomistics/dataclasses/calculation.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,31 @@
from dataclasses import dataclass
from typing import List, Optional, Union


@dataclass
class CalculateMolecularDynamics:
temperature: float
pressure: Optional[Union[float, List[float]]]
n_ionic_steps: int
time_step: float
n_print: int
temperature_damping_timescale: float
pressure_damping_timescale: float
seed: Optional[int]
tloop: Optional[float]
initial_temperature: Optional[float]
langevin: bool
delta_temp: Optional[float]
delta_press: Optional[float]


@dataclass
class CalculateMinimize:
ionic_energy_tolerance: float
ionic_force_tolerance: float
e_tol: Optional[float]
f_tol: Optional[float]
max_iter: int
pressure: Optional[Union[float, List[float]]]
n_print: int
style: str
5 changes: 2 additions & 3 deletions pyiron_atomistics/lammps/lammps.py
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Expand Up @@ -103,13 +103,12 @@ def lammps_function(
"static": No parameters
"md": "temperature", "pressure", "n_ionic_steps", "time_step", "n_print", "temperature_damping_timescale",
"pressure_damping_timescale", "seed", "tloop", "initial_temperature", "langevin", "delta_temp",
"delta_press", job_name", "rotation_matrix"
"delta_press"
"minimize": "ionic_energy_tolerance", "ionic_force_tolerance", "max_iter", "pressure", "n_print", "style",
"rotation_matrix"
"vcsgc": "mu", "ordered_element_list", "target_concentration", "kappa", "mc_step_interval", "swap_fraction",
"temperature_mc", "window_size", "window_moves", "temperature", "pressure", "n_ionic_steps",
"time_step", "n_print", "temperature_damping_timescale", "pressure_damping_timescale", "seed",
"initial_temperature", "langevin", "job_name", "rotation_matrix"
"initial_temperature", "langevin"
cutoff_radius (float): cut-off radius for the interatomic potential
units (str): Units for LAMMPS
bonds_kwargs (dict): key-word arguments to create atomistic bonds:
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