Merge branch 'develop'

.github/workflows/tests.yml

@@ -12,7 +12,7 @@ jobs:
         shell: bash -l {0}
     strategy:
       matrix:
-        python-version: ["3.12"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
 
     steps:
     - uses: actions/checkout@v4
@@ -34,6 +34,9 @@ jobs:
     - name: Test with pytest
       run: |
         conda activate test
+        velph --help
+        phelel --help
+        phelel-load --help
         pytest -v --cov=./ --cov-report=xml
     - name: Upload coverage reports to Codecov
       uses: codecov/[email protected]

pyproject.toml

@@ -12,7 +12,7 @@ authors = [
 ]
 requires-python = ">=3.9"
 dependencies = [
-    "phono3py",
+    "phono3py >= 3.6.0",
     "finufft",
     "click",
     "tomli",

src/phelel/velph/cli/el_bands/plot.py

@@ -6,7 +6,6 @@
 
 import click
 import h5py
-import matplotlib.pyplot as plt
 
 from phelel.velph.cli.utils import (
     get_distances_along_BZ_path,
@@ -35,6 +34,8 @@ def plot_el_bandstructures(
         File name of band structure plot.
 
     """
+    import matplotlib.pyplot as plt
+
     f_h5py_bands = h5py.File(vaspout_filename_bands)
     f_h5py_dos = h5py.File(vaspout_filename_dos)
     efermi = f_h5py_dos["results"]["electron_dos_kpoints_opt"]["efermi"][()]

src/phelel/velph/cli/ph_bands/plot.py

@@ -4,7 +4,6 @@
 
 import click
 import h5py
-import matplotlib.pyplot as plt
 import numpy as np
 
 from phelel.velph.cli.utils import (
@@ -32,6 +31,8 @@ def plot_ph_bandstructures(
         File name of band structure plot.
 
     """
+    import matplotlib.pyplot as plt
+
     f = h5py.File(vaspout_filename)
     eigvals = f["results"]["phonons"]["eigenvalues"][:]  # phonon eigenvalues
     if use_ordinary_frequency:

src/phelel/velph/cli/transport/plot/plot_eigenvalues.py

@@ -6,7 +6,6 @@
 
 import click
 import h5py
-import matplotlib.pyplot as plt
 import numpy as np
 from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone
 from phonopy.structure.cells import get_reduced_bases
@@ -137,6 +136,8 @@ def _plot_eigenvalues_in_BZ(
     title: Optional[str] = None,
 ):
     """Plot kpoints in Brillouin zone."""
+    import matplotlib.pyplot as plt
+
     ax = _get_ax_3D()
     point_sizes = (1 - np.abs(weights)) * 5
     scatter = ax.scatter(
@@ -158,16 +159,25 @@ def _plot_eigenvalues_in_BZ(
     plt.show()
 
 
-def _get_ax_3D() -> plt.Axes:
-    """Get 3D axis."""
+def _get_ax_3D() -> "plt.Axes":  # noqa: F821
+    """Get 3D axis.
+
+    Returns
+    -------
+    plt.Axes
+        3D axis.
+
+    """
+    import matplotlib.pyplot as plt
+
     fig = plt.figure()
     ax = fig.add_subplot(1, 1, 1, projection="3d")
     ax.grid(False)
     ax.set_box_aspect([1, 1, 1])
     return ax
 
 
-def _plot_Brillouin_zone(bz_lattice: np.ndarray, ax: plt.Axes):
+def _plot_Brillouin_zone(bz_lattice: np.ndarray, ax: "plt.Axes"):  # noqa: F821
     """Plot Brillouin zone.
 
     Parameters
@@ -176,6 +186,8 @@ def _plot_Brillouin_zone(bz_lattice: np.ndarray, ax: plt.Axes):
         Reciprocal basis vectors in column vectors.
 
     """
+    import matplotlib.pyplot as plt  # noqa: F401
+
     bz_red_lattice = get_reduced_bases(bz_lattice.T).T
     points = np.dot(np.array(list(np.ndindex(3, 3, 3))) - [1, 1, 1], bz_red_lattice.T)
     vor = Voronoi(points)

src/phelel/velph/cli/transport/plot/plot_selfenergy.py

@@ -4,7 +4,6 @@
 
 import click
 import h5py
-import matplotlib.pyplot as plt
 
 
 def plot_selfenergy(f_h5py: h5py.File, plot_filename: str, save_plot: bool = False):
@@ -20,6 +19,8 @@ def plot_selfenergy(f_h5py: h5py.File, plot_filename: str, save_plot: bool = Fal
     - static_approximation (True or False)
 
     """
+    import matplotlib.pyplot as plt
+
     selfens = {}
     for key in f_h5py["results"]["electron_phonon"]["electrons"]:
         if "self_energy_" in key:
@@ -73,7 +74,7 @@ def _show(selfen: h5py.Group, index: int):
         selfen["scattering_approximation"][()].decode("utf-8"),
     )
     print(f"    static_approximation: {bool(selfen['static'][()])}")
-    print(f"    use_tetrahedron_method: {bool(selfen["tetrahedron"][()])}")
+    print(f"    use_tetrahedron_method: {bool(selfen['tetrahedron'][()])}")
     if not selfen["tetrahedron"][()]:
         print(f"    smearing_width: {selfen['delta'][()]}")
     print(
@@ -87,7 +88,7 @@ def _show(selfen: h5py.Group, index: int):
         print(f"    - {t}  # {i + 1}")
 
     print("  data_array_shapes:")
-    print(f"    carrier_per_cell: {list(selfen["carrier_per_cell"].shape)}")
-    print(f"    Fan_self_energy: {list(selfen["selfen_fan"].shape)}")
-    print(f"    sampling_energy_points: {list(selfen["energies"].shape)}")
-    print(f"    Fermi_energies: {list(selfen["efermi"].shape)}")
+    print(f"    carrier_per_cell: {list(selfen['carrier_per_cell'].shape)}")
+    print(f"    Fan_self_energy: {list(selfen['selfen_fan'].shape)}")
+    print(f"    sampling_energy_points: {list(selfen['energies'].shape)}")
+    print(f"    Fermi_energies: {list(selfen['efermi'].shape)}")

src/phelel/velph/cli/transport/plot/plot_transport.py

@@ -4,8 +4,6 @@
 
 import click
 import h5py
-import matplotlib.pyplot as plt
-import matplotlib.ticker as ticker
 import numpy as np
 
 
@@ -27,6 +25,8 @@ def plot_transport(f_h5py: h5py.File, plot_filename: str, save_plot: bool = Fals
     In the following codes, N(scattering_approximation) * N(temps) are only considered.
 
     """
+    import matplotlib.pyplot as plt
+
     property_names = (
         "e_conductivity",
         "e_conductivity",
@@ -91,6 +91,8 @@ def _plot(
     Second property with the property name "e_conductivity" is resistivity.
 
     """
+    import matplotlib.ticker as ticker
+
     temps = transport["temps"][:]
     dat_filename = f"transport-{index + 1}.dat"
     properties = []
@@ -131,7 +133,7 @@ def _plot(
         axs[i].tick_params(axis="y", direction="in")
         axs[i].set_xlabel("temperature (K)")
         if labels:
-            axs[i].set_ylabel(f"[{index + 1}] {label_property} ({"-".join(labels)})")
+            axs[i].set_ylabel(f"[{index + 1}] {label_property} ({'-'.join(labels)})")
         else:
             axs[i].set_ylabel(f"[{index + 1}] {label_property}")
         axs[i].set_xlim(left=0, right=max(temps))
@@ -168,7 +170,7 @@ def _show(transport: h5py.Group, index: int):
                 print(f"    {key[1]}: {transport[key[0]][()]}")
             else:
                 print(f"    {key}: {transport[key][()]}")
-        print(f"    static_approximation: {bool(transport["static"][()])}")
+        print(f"    static_approximation: {bool(transport['static'][()])}")
 
         print("    data_scalar:")
         for key in (

src/phelel/version.py

@@ -1,3 +1,3 @@
 """Version number."""
 
-__version__ = "0.6.3"
+__version__ = "0.6.4"