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import json
from pathlib import Path
from typing import Tuple
from ase.eos import EquationOfState as EOS
from ase.io import read
def fit(symbol: str) -> Tuple[float, float, float, float]:
V = []
E = []
for atoms in read(f'{symbol}.traj@:'):
V.append(atoms.get_volume() / len(atoms))
E.append(atoms.get_potential_energy() / len(atoms))
eos = EOS(V, E, 'birchmurnaghan')
eos.fit(warn=False)
e0, B, Bp, v0 = eos.eos_parameters
return e0, v0, B, Bp
data = {} # Dict[str, Dict[str, float]]
for path in Path().glob('*.traj'):
symbol = path.stem
e0, v0, B, Bp = fit(symbol)
data[symbol] = {
'emt_energy': e0,
'emt_volume': v0,
'emt_B': B,
'emt_Bp': Bp,
}
Path('fit.json').write_text(json.dumps(data))
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