"""
amorphgen.pipeline.melt_cell
-----------------------------
Stage 3 – Heat the structure from T_start to T_end via a temperature ramp.
Ensemble is configurable: NPT (default) or NVT.
"""
from __future__ import annotations
from ..utils import get_calculator
from .md_ramp import run_ramp
[docs]
def run(atoms_or_file, cfg_override=None, calc=None, work_dir=None, **kwargs):
"""
Heat the structure from T_start -> T_end.
Parameters
----------
atoms_or_file : str or ase.Atoms
cfg_override : dict, optional
calc : ASE calculator, optional
work_dir : str or path-like, optional
Directory for the log, trajectory and output structure, created if
missing. Default: the current directory.
Returns
-------
ase.Atoms — melted structure at T_end
"""
return run_ramp(atoms_or_file, cfg_override, calc, work_dir, stage=3,
calculator_factory=get_calculator, resume=kwargs.get("resume"))