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 –
-
eV_to_J_per_mol
= 96483.07605640001¶
-
property
energies
¶ Returns:
-
property
entropy
¶ Returns:
-
kB
= 11604.522110519543¶
-
property
num_atoms
¶ Returns:
-
plot_contourf
(ax=None, show_min_erg_path=False)[source]¶ - Parameters
ax –
show_min_erg_path –
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: