[Bug]: The QHACalc temperatures and Gibbs free energies are not the same length

[Andrew-S-Rosen]

Version

1a1ce08

Which OS(es) are you using?

• MacOS
• Windows
• Linux

What happened?

from ase.build import bulk
from matcalc import QHACalc

atoms = bulk("Cu") * (2, 2, 2)
calc = # pick your favorite

qha = QHACalc(
    calc,
    t_min=0,  # K
    t_max=1000,  # K
    fmax=0.01,  # eV/A
    pressure=1e-4,  # GPa
)
result = qha.calc(atoms)
assert len(result["temperatures"] == len(result["gibbs_free_energies"]))

There are 101 temperatures but 100 Gibbs free energies.

Code of Conduct

• I agree to follow this project's Code of Conduct