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Polist EOS plot #19

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Mar 24, 2023
Merged

Polist EOS plot #19

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6 changes: 4 additions & 2 deletions aiidalab_sssp/inspect/subwidgets/delta.py
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Original file line number Diff line number Diff line change
Expand Up @@ -217,7 +217,7 @@ def _render_plot(ax, data, configuration):
ax.tick_params(axis="y", labelsize=6, rotation=45)

ax.plot(volumes, energies, "ob", label="RAW equation of state")
ax.plot(dense_volumes, ae_eos_fit_energy, "-b", label="AE WIEN2K")
ax.plot(dense_volumes, ae_eos_fit_energy, "-b", label="AE reference")
ax.axvline(V0, linestyle="--", color="gray")

ax.plot(dense_volumes, psp_eos_fit_energy, "-r", label=f"{configuration} fit")
Expand All @@ -233,7 +233,7 @@ def _render_plot(ax, data, configuration):
center_y = (max(energies) + min(energies)) / 2

# write text of nu value in close middle
nu = round(data["output_parameters"]["nu/natoms"], 3)
nu = round(data["output_parameters"]["nu"], 3)
delta = round(data["output_parameters"]["delta/natoms"], 3)
plt.text(
center_x, center_y, f"$\\nu$={nu} meV/atom\n$\\Delta$={delta} meV/atom"
Expand All @@ -242,3 +242,5 @@ def _render_plot(ax, data, configuration):
ax.legend(loc="upper center")
ax.set_xlabel("Cell volume per formula unit ($\\AA^3$)", fontsize=8)
ax.set_ylabel("$E - TS$ per formula unit (eV)", fontsize=8)

ax.get_yaxis().set_ticks([])