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Fix CLI plot checkerboard command #28

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merged 1 commit into from
Oct 13, 2023
Merged

Fix CLI plot checkerboard command #28

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32 changes: 19 additions & 13 deletions src/aiida_wannier90_workflows/utils/workflows/plot/checkerboard.py
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Original file line number Diff line number Diff line change
Expand Up @@ -78,7 +78,7 @@ def plot_checkerboard_raw( # pylint: disable=inconsistent-return-statements
checkerboard: np.array,
max_range: np.array,
min_range: np.array,
eta_index: int = None,
eta_index: int = 2,
title: str = None,
ax: plt.Axes = None,
show: bool = False,
Expand Down Expand Up @@ -148,7 +148,9 @@ def plot_checkerboard_raw( # pylint: disable=inconsistent-return-statements
im = ax.imshow(
sorted_checkerboard, origin="lower", cmap="RdYlBu_r"
) # pylint: disable=invalid-name
ax.set_title(f"E <= EF+{idx_z}eV (meV)")
eta_min = np.nanmin(sorted_checkerboard)
eta_max = np.nanmax(sorted_checkerboard)
ax.set_title(f"E <= EF+{idx_z}eV (meV), min={eta_min:.3f}, max={eta_max:.3f}")
ax.set_xticks(range(len(label_x)))
ax.set_xticklabels(label_x[ind_sort_x])
ax.set_xlabel("dis_proj_max (%)")
Expand Down Expand Up @@ -184,17 +186,21 @@ def plot_checkerboard(
"""

checkerboard, max_range, min_range = compute_checkerboard(optimize_workchain)

fig = plot_checkerboard_raw(
checkerboard,
max_range,
min_range,
title=(
f"Bands distance checkerboard for {optimize_workchain.process_label}"
f"<{optimize_workchain.pk}> {optimize_workchain.inputs.structure.get_formula()}"
),
show=False,
)
fig, axs = plt.subplots(3, 2, figsize=(24, 8))

for eta_idx in range(6):
plot_checkerboard_raw(
checkerboard,
max_range,
min_range,
eta_index=eta_idx,
title=(
f"Bands distance checkerboard for {optimize_workchain.process_label}"
f"<{optimize_workchain.pk}> {optimize_workchain.inputs.structure.get_formula()}"
),
ax=axs.flat[eta_idx],
show=False,
)

if filename:
fig.savefig(filename, bbox_inches="tight", dpi=300)
Expand Down