vayesta.tools

Subpackages

vayesta.tools.plotting

Submodules

vayesta.tools.eos

Fitting of equations of states.

vayesta.tools.eos.parabola(v, e0, v0, b0)[source]: Quadratic equation of state.

vayesta.tools.eos.birch_murnaghan(v, e0, v0, b0, bp)[source]: Third-order Birch-Murnaghan equation of states.

class vayesta.tools.eos.FitResult(e0: float | None = None, b0: float | None = None, x0: float | None = None, v0: float | None = None, bp: float | None = None)[source]

Bases: object

DOC

e0: float = None

b0: float = None

x0: float = None

v0: float = None

bp: float = None

vayesta.tools.eos.fit_eos(volumes, energies, fitfunc=<function birch_murnaghan>, plot=True, value_at=None)[source]: Fit EOS to volumes, energies data points.

vayesta.tools.eos.fit_from_file(filename, xcol=0, ycol=1, volume_func=None)[source]: Load and fit EOS to textfile.

vayesta.tools.eos.cmdline_tool()[source]

Module contents