Closed stefsmeets closed 3 months ago
The way to add multiple volumes would be something like this:
from pymatgen.io.vasp import VolumetricData energy = volume.get_free_energy(temperature=1234) vol_data = VolumetricData(structure=structure, data={ 'total': volume.data, 'energy': energy.data, }) vol_data.write_file('vesta.vasp')
Possible after #282 via :
energy = volume.get_free_energy(temperature=1234) volume.to_vasp_volume(structure=structure, filename='volume.vasp, other=[energy])
The way to add multiple volumes would be something like this: