pyiron.atomistics.thermodynamics.thermo_bulk module

class pyiron.atomistics.thermodynamics.thermo_bulk.ThermoBulk(project=None, name=None)[source]

Bases: object

Class should provide all tools to compute bulk thermodynamic quantities. Central quantity is the Free Energy F(V,T). ToDo: Make it a (light weight) pyiron object (introduce a new tool rather than job object).

Parameters

  • project –

  • name –

contour_entropy()[source]

Returns:

contour_pressure()[source]

Returns:

copy()[source]

Returns:

eV_to_J_per_mol = 96483.07605640001
property energies

Returns:

property entropy

Returns:

get_entropy_p()[source]

Returns:

get_entropy_v()[source]

Returns:

get_free_energy(vol, pressure=None)[source]
Parameters

  • vol –

  • pressure –

Returns:

get_free_energy_p()[source]

Returns:

get_minimum_energy_path(pressure=None)[source]
Parameters

pressure –

Returns:

interpolate_volume(volumes, fit_order=None)[source]
Parameters

  • volumes –

  • fit_order –

Returns:

kB = 11604.522110519543
meshgrid()[source]

Returns:

property num_atoms

Returns:

plot_contourf(ax=None, show_min_erg_path=False)[source]
Parameters

  • ax –

  • show_min_erg_path –

Returns:

plot_entropy()[source]

Returns:

plot_free_energy()[source]

Returns:

plot_heat_capacity(to_kB=True)[source]
Parameters

to_kB –

Returns:

plot_min_energy_path(*args, ax=None, **qwargs)[source]
Parameters

  • *args –

  • ax –

  • **qwargs –

Returns:

property pressure

Returns:

set_temperatures(temperature_min=0, temperature_max=1500, temperature_steps=50)[source]
Parameters

  • temperature_min –

  • temperature_max –

  • temperature_steps –

Returns:

set_volumes(volume_min, volume_max=None, volume_steps=10)[source]
Parameters

  • volume_min –

  • volume_max –

  • volume_steps –

Returns:

property temperatures

Returns:

property volumes

Returns: