GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
21 stars 3 forks source link

Vesta add energy landscape to data file #281

Closed stefsmeets closed 3 months ago

stefsmeets commented 4 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')
stefsmeets commented 3 months ago

Possible after #282 via :

energy = volume.get_free_energy(temperature=1234)

volume.to_vasp_volume(structure=structure, filename='volume.vasp, other=[energy])