tbkit 0.5.0__tar.gz → 0.6.0__tar.gz

{tbkit-0.5.0/tbkit.egg-info → tbkit-0.6.0}/PKG-INFO

@@ -1,15 +1,24 @@
 Metadata-Version: 2.4
 Name: tbkit
-Version: 0.5.0
+Version: 0.6.0
 Summary: A Python package to build and solve Tight-Binding models.
 Author-email: Charles Poli <cpoli374@gmail.com>
 Maintainer-email: Charles Poli <cpoli374@gmail.com>
 License-Expression: BSD-3-Clause
 Project-URL: Homepage, https://github.com/cpoli/tbkit
+Project-URL: Issues, https://github.com/cpoli/tbkit/issues
+Project-URL: Changelog, https://github.com/cpoli/tbkit/blob/master/CHANGELOG.md
+Project-URL: Documentation, https://cpoli.github.io/tbkit/
 Classifier: Intended Audience :: Education
 Classifier: Intended Audience :: Science/Research
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
+Classifier: Programming Language :: Python :: 3.15
 Classifier: Typing :: Typed
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
@@ -35,11 +44,11 @@ Dynamic: license-file
 
 | | |
 |:--|:-:|
-| Package | [![PyPI version](https://img.shields.io/pypi/v/tbkit)](https://pypi.org/project/tbkit/) [![Python versions](https://img.shields.io/pypi/pyversions/tbkit)](https://pypi.org/project/tbkit/) [![DOI](https://zenodo.org/badge/1381398706.svg)](https://zenodo.org/badge/latestdoi/1381398706) |
-| Quality | [![License](https://img.shields.io/github/license/cpoli/tbkit)](https://github.com/cpoli/tbkit/blob/master/LICENSE) [![CI](https://github.com/cpoli/tbkit/actions/workflows/tests.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/tests.yml) [![Coverage](https://img.shields.io/badge/coverage-100%25-brightgreen)](https://cpoli.github.io/tbkit/coverage/) |
-| Documentation | [![Docs](https://img.shields.io/badge/docs-cpoli.github.io%2Ftbkit-blue)](https://cpoli.github.io/tbkit/) |
+| Package | [![PyPI version](https://badgen.net/pypi/v/tbkit)](https://pypi.org/project/tbkit/) [![conda-forge](https://img.shields.io/conda/vn/conda-forge/tbkit)](https://anaconda.org/conda-forge/tbkit) [![Python versions](https://badgen.net/pypi/python/tbkit)](https://pypi.org/project/tbkit/) [![DOI](https://zenodo.org/badge/1381398706.svg)](https://zenodo.org/badge/latestdoi/1381398706) |
+| Quality | [![License](https://badgen.net/github/license/cpoli/tbkit)](https://github.com/cpoli/tbkit/blob/master/LICENSE) [![CI](https://github.com/cpoli/tbkit/actions/workflows/ci.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/ci.yml) [![Coverage](https://codecov.io/gh/cpoli/tbkit/branch/master/graph/badge.svg)](https://codecov.io/gh/cpoli/tbkit) |
+| Documentation | [![Docs](https://badgen.net/badge/docs/cpoli.github.io%2Ftbkit/blue)](https://cpoli.github.io/tbkit/) |
 | Downloads | [![Downloads](https://static.pepy.tech/badge/tbkit)](https://pepy.tech/project/tbkit) [![Downloads/Month](https://static.pepy.tech/badge/tbkit/month)](https://pepy.tech/project/tbkit) |
-| Community | [![GitHub Stars](https://img.shields.io/github/stars/cpoli/tbkit?style=social)](https://github.com/cpoli/tbkit) [![GitHub Forks](https://img.shields.io/github/forks/cpoli/tbkit?style=social)](https://github.com/cpoli/tbkit) [![Contributors](https://img.shields.io/github/contributors/cpoli/tbkit)](https://github.com/cpoli/tbkit/graphs/contributors) [![Last Commit](https://img.shields.io/github/last-commit/cpoli/tbkit)](https://github.com/cpoli/tbkit/commits/master) |
+| Community | [![GitHub Stars](https://badgen.net/github/stars/cpoli/tbkit)](https://github.com/cpoli/tbkit) [![GitHub Forks](https://badgen.net/github/forks/cpoli/tbkit)](https://github.com/cpoli/tbkit) [![Contributors](https://badgen.net/github/contributors/cpoli/tbkit)](https://github.com/cpoli/tbkit/graphs/contributors) [![Last Commit](https://badgen.net/github/last-commit/cpoli/tbkit/master)](https://github.com/cpoli/tbkit/commits/master) |
 
 ![tbkit logo](https://raw.githubusercontent.com/cpoli/tbkit/master/docs/source/_static/image/tbkit_logo.png)
 
@@ -97,16 +106,20 @@ Wavepacket dynamics, periodically driven (Floquet) lattices, and non-Hermitian b
 
 ## Install
 
-Requires Python >= 3.10.
+Requires Python >= 3.10 (tested on 3.10-3.15).
 
 ```bash
 pip install tbkit
+# or
+conda install -c conda-forge tbkit
 ```
 
 `tbkit.continuum` (k·p models to tight-binding) also needs sympy:
 
 ```bash
 pip install "tbkit[continuum]"
+# or
+conda install -c conda-forge tbkit sympy
 ```
 
 or, for an editable install from a clone (e.g. to run the test suite or
@@ -228,8 +241,9 @@ Rendered docs (tutorial, API reference, example gallery): https://cpoli.github.i
 * [`docs/source/tutorial.rst`](docs/source/tutorial.rst) -- a narrative walkthrough of the
   package, from building a lattice through topology, spin-orbit coupling,
   and edge states.
-* [`docs/source/history.rst`](docs/source/history.rst) -- a chronology of the breakthroughs
-  behind Tight-Binding theory (Bloch's theorem through the Kane-Mele model),
+* [`docs/source/history/`](docs/source/history/) -- a chronology of the breakthroughs
+  behind Tight-Binding theory (Bloch's theorem through higher-order topology),
+  one page per theme,
   each one linked to the corresponding **tbkit** functionality and example
   above.
 * `docs/source/tbkit.rst` -- the API reference (auto-generated from docstrings).

{tbkit-0.5.0 → tbkit-0.6.0}/README.md

@@ -2,11 +2,11 @@
 
 | | |
 |:--|:-:|
-| Package | [![PyPI version](https://img.shields.io/pypi/v/tbkit)](https://pypi.org/project/tbkit/) [![Python versions](https://img.shields.io/pypi/pyversions/tbkit)](https://pypi.org/project/tbkit/) [![DOI](https://zenodo.org/badge/1381398706.svg)](https://zenodo.org/badge/latestdoi/1381398706) |
-| Quality | [![License](https://img.shields.io/github/license/cpoli/tbkit)](https://github.com/cpoli/tbkit/blob/master/LICENSE) [![CI](https://github.com/cpoli/tbkit/actions/workflows/tests.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/tests.yml) [![Coverage](https://img.shields.io/badge/coverage-100%25-brightgreen)](https://cpoli.github.io/tbkit/coverage/) |
-| Documentation | [![Docs](https://img.shields.io/badge/docs-cpoli.github.io%2Ftbkit-blue)](https://cpoli.github.io/tbkit/) |
+| Package | [![PyPI version](https://badgen.net/pypi/v/tbkit)](https://pypi.org/project/tbkit/) [![conda-forge](https://img.shields.io/conda/vn/conda-forge/tbkit)](https://anaconda.org/conda-forge/tbkit) [![Python versions](https://badgen.net/pypi/python/tbkit)](https://pypi.org/project/tbkit/) [![DOI](https://zenodo.org/badge/1381398706.svg)](https://zenodo.org/badge/latestdoi/1381398706) |
+| Quality | [![License](https://badgen.net/github/license/cpoli/tbkit)](https://github.com/cpoli/tbkit/blob/master/LICENSE) [![CI](https://github.com/cpoli/tbkit/actions/workflows/ci.yml/badge.svg)](https://github.com/cpoli/tbkit/actions/workflows/ci.yml) [![Coverage](https://codecov.io/gh/cpoli/tbkit/branch/master/graph/badge.svg)](https://codecov.io/gh/cpoli/tbkit) |
+| Documentation | [![Docs](https://badgen.net/badge/docs/cpoli.github.io%2Ftbkit/blue)](https://cpoli.github.io/tbkit/) |
 | Downloads | [![Downloads](https://static.pepy.tech/badge/tbkit)](https://pepy.tech/project/tbkit) [![Downloads/Month](https://static.pepy.tech/badge/tbkit/month)](https://pepy.tech/project/tbkit) |
-| Community | [![GitHub Stars](https://img.shields.io/github/stars/cpoli/tbkit?style=social)](https://github.com/cpoli/tbkit) [![GitHub Forks](https://img.shields.io/github/forks/cpoli/tbkit?style=social)](https://github.com/cpoli/tbkit) [![Contributors](https://img.shields.io/github/contributors/cpoli/tbkit)](https://github.com/cpoli/tbkit/graphs/contributors) [![Last Commit](https://img.shields.io/github/last-commit/cpoli/tbkit)](https://github.com/cpoli/tbkit/commits/master) |
+| Community | [![GitHub Stars](https://badgen.net/github/stars/cpoli/tbkit)](https://github.com/cpoli/tbkit) [![GitHub Forks](https://badgen.net/github/forks/cpoli/tbkit)](https://github.com/cpoli/tbkit) [![Contributors](https://badgen.net/github/contributors/cpoli/tbkit)](https://github.com/cpoli/tbkit/graphs/contributors) [![Last Commit](https://badgen.net/github/last-commit/cpoli/tbkit/master)](https://github.com/cpoli/tbkit/commits/master) |
 
 ![tbkit logo](https://raw.githubusercontent.com/cpoli/tbkit/master/docs/source/_static/image/tbkit_logo.png)
 
@@ -64,16 +64,20 @@ Wavepacket dynamics, periodically driven (Floquet) lattices, and non-Hermitian b
 
 ## Install
 
-Requires Python >= 3.10.
+Requires Python >= 3.10 (tested on 3.10-3.15).
 
 ```bash
 pip install tbkit
+# or
+conda install -c conda-forge tbkit
 ```
 
 `tbkit.continuum` (k·p models to tight-binding) also needs sympy:
 
 ```bash
 pip install "tbkit[continuum]"
+# or
+conda install -c conda-forge tbkit sympy
 ```
 
 or, for an editable install from a clone (e.g. to run the test suite or
@@ -195,8 +199,9 @@ Rendered docs (tutorial, API reference, example gallery): https://cpoli.github.i
 * [`docs/source/tutorial.rst`](docs/source/tutorial.rst) -- a narrative walkthrough of the
   package, from building a lattice through topology, spin-orbit coupling,
   and edge states.
-* [`docs/source/history.rst`](docs/source/history.rst) -- a chronology of the breakthroughs
-  behind Tight-Binding theory (Bloch's theorem through the Kane-Mele model),
+* [`docs/source/history/`](docs/source/history/) -- a chronology of the breakthroughs
+  behind Tight-Binding theory (Bloch's theorem through higher-order topology),
+  one page per theme,
   each one linked to the corresponding **tbkit** functionality and example
   above.
 * `docs/source/tbkit.rst` -- the API reference (auto-generated from docstrings).

{tbkit-0.5.0 → tbkit-0.6.0}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "tbkit"
-version = "0.5.0"
+version = "0.6.0"
 description = "A Python package to build and solve Tight-Binding models."
 readme = "README.md"
 license = "BSD-3-Clause"
@@ -21,11 +21,20 @@ classifiers = [
     "Intended Audience :: Science/Research",
     "Topic :: Scientific/Engineering :: Physics",
     "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Programming Language :: Python :: 3.14",
+    "Programming Language :: Python :: 3.15",
     "Typing :: Typed",
 ]
 
 [project.urls]
 Homepage = "https://github.com/cpoli/tbkit"
+Issues = "https://github.com/cpoli/tbkit/issues"
+Changelog = "https://github.com/cpoli/tbkit/blob/master/CHANGELOG.md"
+Documentation = "https://cpoli.github.io/tbkit/"
 
 [project.optional-dependencies]
 continuum = ["sympy>=1.12"]
@@ -59,7 +68,9 @@ ignore = ["E741", "E731"]
 "tbkit/graphene.py" = ["F403", "F405"]
 
 [tool.mypy]
-python_version = "3.10"
+# No python_version pin: the NumPy >= 2.3 stubs use PEP 695 generics,
+# which mypy resolves wrongly when targeting 3.10 (every bare
+# ``arr.max()`` fails to match). Check against the running interpreter.
 ignore_missing_imports = true
 # The type hints are documentation first: check what is annotated, and
 # skip the bodies of unannotated functions.

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/__init__.py

@@ -6,7 +6,7 @@
 
 """tbkit: build and solve Tight-Binding models."""
 
-__version__ = "0.5.0"
+__version__ = "0.6.0"
 
 __all__ = [
     "Lattice", "System", "Plot", "Propagation", "Save", "KSpace",
@@ -51,8 +51,8 @@ __all__ += ["RecursiveTransport"]
 from tbkit.topology import WeylPoints, find_weyl_points, bott_index
 __all__ += ["WeylPoints", "find_weyl_points", "bott_index"]
 # Analysis and plotting: standard k-paths
-from tbkit.kspace import high_symmetry_path
-__all__ += ["high_symmetry_path"]
+from tbkit.kspace import high_symmetry_path, cubic_path
+__all__ += ["high_symmetry_path", "cubic_path"]
 # Continuum (k.p) models discretized on a grid; sympy is imported on first use
 from tbkit.continuum import discretize, discretize_symbolic
 __all__ += ["discretize", "discretize_symbolic"]

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/continuum.py

@@ -124,7 +124,7 @@ def _discretize(sympy, hamiltonian, dim: int | None):
     momenta = [sympy.Symbol(k, real=True) for k in MOMENTA[:dim]]
     a = sympy.Symbol('a')
     norb = ham.shape[0]
-    hops = {}
+    hops: dict = {}
     for i, j in itertools.product(range(norb), repeat=2):
         entry = sympy.expand(ham[i, j])
         error_handling.continuum_polynomial((i, j), entry.is_polynomial(*momenta))

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/dos.py

@@ -224,8 +224,8 @@ def _plot_dos_curve(
     fig, ax = plt.subplots(figsize=figsize)
     ax.plot(e_grid, rho, 'b', lw=lw)
     ax.fill_between(e_grid, rho, color='b', alpha=0.2)
-    ax.set_xlim([e_grid[0], e_grid[-1]])
-    ax.set_ylim([0., None])
+    ax.set_xlim(e_grid[0], e_grid[-1])
+    ax.set_ylim(0., None)
     ax.set_title('Density of states', fontsize=fs)
     ax.set_xlabel('$E$', fontsize=fs)
     ax.set_ylabel(r'$\rho(E)$', fontsize=fs)

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/error_handling.py

@@ -1711,7 +1711,21 @@ def lead_interface(missing):
     if missing:
         raise ValueError('\n\nThe device lacks lead orbitals {} in its outermost lead cell: '
                                     'extend the device so that it ends with a complete lead '
-                                    'cell.\n'.format([int(o) for o in missing]))
+                                    'cell (or pass extend=True).\n'.format([int(o) for o in missing]))
+
+
+def lead_extension(inside):
+    '''
+    Check that the lead sites added to complete an interface stay within the
+    device's extent along the lead (*inside* False when they would pass the
+    innermost lead cell holding a device site).
+
+    :raises ValueError: The lead cannot be closed against the device.
+    '''
+    if not inside:
+        raise ValueError('\n\nThe lead sites missing from the device reach past its far end: '
+                                    'the lead is not closed off by the device (wider than it, or '
+                                    'off its edge).\n')
 
 
 def lead_index(lead, n_leads):
@@ -3302,6 +3316,30 @@ def contour_found(n_elements, energy):
                                     'constant-energy contour.\n'.format(energy))
 
 
+def cubic_path(points, names, axes):
+    '''
+    Check the parameters of *kspace.cubic_path*.
+
+    :raises TypeError: Parameter points must be a dictionary.
+    :raises ValueError: Each point must have 3 real coordinates.
+    :raises ValueError: Parameter names must list at least two keys of points.
+    :raises ValueError: Parameter axes must be 3 orthonormal rows.
+    '''
+    if not isinstance(points, dict):
+        raise TypeError('\n\nParameter points must be a dictionary (label: point).\n')
+    for key, point in points.items():
+        point = np.asarray(point)
+        if point.shape != (3,) or not np.isrealobj(point) or not np.all(np.isfinite(point)):
+            raise ValueError('\n\nPoint {} must have 3 real coordinates.\n'.format(key))
+    if (not isinstance(names, (list, tuple)) or len(names) < 2
+            or any(n not in points for n in names)):
+        raise ValueError('\n\nParameter names must list at least two keys of points.\n')
+    if axes is not None:
+        axes = np.asarray(axes)
+        if axes.shape != (3, 3) or not np.isrealobj(axes) or not np.allclose(axes @ axes.T, np.eye(3)):
+            raise ValueError('\n\nParameter axes must be 3 orthonormal rows (shape (3, 3)).\n')
+
+
 def bravais_lattice(kind, dim):
     '''
     Check that *kspace.high_symmetry_path* recognized the Bravais lattice.

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/exceptional.py

@@ -119,11 +119,11 @@ def _loop(loop) -> Callable[[float], NDArray[np.float64]]:
     '''
     error_handling.loop(loop)
     if callable(loop):
-        def path(s):
+        def traced(s):
             p = np.asarray(loop(float(s)), dtype='f8')
             error_handling.loop_point(p)
             return p
-        return path
+        return traced
     vert = np.asarray(loop, dtype='f8')
     closed = np.vstack([vert, vert[:1]])
     m = len(vert)
@@ -670,7 +670,7 @@ def find_exceptional_points(
             disc, lambda s, a=a, b=b: kmesh[a] + s * (kmesh[b] - kmesh[a]), 0., 1., d[a], d[b])
     b1, b2 = ks.rec_vec_k
     orient = np.sign(b1[0] * b2[1] - b1[1] * b2[0])
-    points = []
+    points: list = []
     for i in range(nk):
         for j in range(nk):
             w = (edge[0, i, j] + edge[1, (i + 1) % nk, j]

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/floquet.py

@@ -46,7 +46,7 @@ uses the evolution at *all* times of the period, does
 from __future__ import annotations
 
 import copy
-from typing import Callable
+from typing import TYPE_CHECKING, Callable
 
 import numpy as np
 from numpy.typing import ArrayLike, NDArray
@@ -54,6 +54,10 @@ import scipy.linalg as LA
 
 import tbkit.error_handling as error_handling
 
+if TYPE_CHECKING:
+    from tbkit.kspace import KSpace
+    from tbkit.lattice import Lattice
+
 
 def evolution_operator(ham_t: Callable, period: float, n_steps: int = 100) -> NDArray[np.complex128]:
     r'''
@@ -72,11 +76,10 @@ def evolution_operator(ham_t: Callable, period: float, n_steps: int = 100) -> ND
     error_handling.positive_real(period, 'period')
     error_handling.positive_int(n_steps, 'n_steps')
     dt = period / n_steps
-    u = None
-    for m in range(n_steps):
+    u = LA.expm(-1j * dt * np.asarray(ham_t(0.5 * dt), dtype='c16'))
+    for m in range(1, n_steps):
         h = np.asarray(ham_t((m + 0.5) * dt), dtype='c16')
-        step = LA.expm(-1j * dt * h)
-        u = step if u is None else step @ u
+        u = LA.expm(-1j * dt * h) @ u
     return u
 
 
@@ -299,7 +302,7 @@ class StepDrive:
             * **H** -- Complex ndarray.
         '''
         error_handling.real_number(t, 't')
-        n = np.searchsorted(np.cumsum(self.durations), t % self.period, side='right')
+        n = int(np.searchsorted(np.cumsum(self.durations), t % self.period, side='right'))
         return self.hams[min(n, len(self.hams) - 1)]
 
     def evolution_operator(self, t: float | None = None) -> NDArray[np.complex128]:
@@ -443,7 +446,7 @@ def _spectral_derivative(u: NDArray[np.complex128], axis: int) -> NDArray[np.com
     return np.fft.ifft(np.fft.fft(u, axis=axis) * (2j * np.pi * m).reshape(shape), axis=axis)
 
 
-def _winding_density(u: NDArray[np.complex128], a_t: NDArray[np.complex128]) -> float:
+def _winding_density(u: NDArray[np.complex128], a_t: NDArray[np.complexfloating]) -> float:
     r'''
     Private function. Brillouin-zone average of
     Tr(A_t [A_1, A_2]), A_i = U^-1 d U / d f_i along the fractional
@@ -486,6 +489,22 @@ class DrivenKSpace:
         drive = DrivenKSpace(ks, lambda k, t: ks.get_ham(k) + m * np.cos(w * t) * sz, 2 * np.pi / w)
     '''
 
+    # Set by _copy (and _from_steps or __new__) on an instance whose class
+    # also derives from type(ks): the rest is the copied KSpace's.
+    static: KSpace
+    period: float
+    epsilon: float | None
+    steps: list | None
+    durations: NDArray[np.float64]
+    n_steps: int
+    ham_kt: Callable
+    lat: Lattice
+    dim: int
+    norb: int
+    spin: bool
+    rec_vec_k: NDArray[np.float64]
+    _plane_orientation: Callable
+
     def __new__(cls, ks, ham_kt: Callable, period: float, n_steps: int = 100, epsilon: float | None = None):
         from tbkit.kspace import KSpace
         error_handling.kspace(ks, KSpace)
@@ -508,7 +527,7 @@ class DrivenKSpace:
         Private method. A copy of *ks* whose class also derives from *cls*.
         '''
         driven_cls = type(cls.__name__, (cls, type(ks)), {})
-        obj = object.__new__(driven_cls)
+        obj: DrivenKSpace = object.__new__(driven_cls)
         obj.__dict__.update(copy.deepcopy(ks.__dict__))
         obj.static = ks
         obj.period = period
@@ -521,9 +540,10 @@ class DrivenKSpace:
         '''
         Private method. The drive of *step_drive*: models[n] for durations[n].
         '''
-        obj = cls._copy(models[0], float(np.sum(durations)), epsilon)
+        durations = np.array(durations, dtype='f8')
+        obj = cls._copy(models[0], float(durations.sum()), epsilon)
         obj.steps = list(models)
-        obj.durations = np.array(durations, dtype='f8')
+        obj.durations = durations
         obj.n_steps = len(models)
         obj.ham_kt = obj._step_ham
         return obj
@@ -532,8 +552,9 @@ class DrivenKSpace:
         '''
         Private method. H(k, t) of a step drive.
         '''
-        n = np.searchsorted(np.cumsum(self.durations), t % self.period, side='right')
-        return self.steps[min(n, len(self.steps) - 1)].get_ham(k)
+        steps = self.steps or []  # set by _from_steps, the only caller
+        n = int(np.searchsorted(np.cumsum(self.durations), t % self.period, side='right'))
+        return steps[min(n, len(steps) - 1)].get_ham(k)
 
     def _step_list(self, k: NDArray[np.float64]) -> list:
         '''
@@ -807,6 +828,8 @@ class FloquetKSpace(DrivenKSpace):
         Branch cut of *get_ham*, see *effective_hamiltonian*.
     '''
 
+    vector_potential: Callable
+
     def __new__(cls, ks, vector_potential: Callable, period: float, n_steps: int = 100,
                      epsilon: float | None = None):
         from tbkit.kspace import KSpace

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/io.py

@@ -30,6 +30,7 @@ Archive layout (format ``'tbkit-model'``, version :data:`VERSION`):
 from __future__ import annotations
 
 import os
+from typing import Any, cast
 
 import numpy as np
 from numpy.typing import ArrayLike, NDArray
@@ -96,20 +97,20 @@ def save_model(model: Lattice | System | KSpace, path: str | os.PathLike) -> str
     kind = 'System' if isinstance(model, System) else 'KSpace' if isinstance(model, KSpace) else 'Lattice'
     # only what needs version 2 (a periodic System) is written as such, so
     # that older tbkit versions keep reading everything else
-    data = {'format': np.array(FORMAT), 'version': np.array(1), 'kind': np.array(kind),
+    data: dict[str, Any] = {'format': np.array(FORMAT), 'version': np.array(1), 'kind': np.array(kind),
                 'tbkit_version': np.array(tbkit.__version__),
                 'uc_tag': np.array([dic['tag'] for dic in lat.unit_cell], dtype='U1'),
                 'uc_r0': np.array([dic['r0'] for dic in lat.unit_cell], dtype='f8'),
                 'prim_vec': np.array(lat.prim_vec, dtype='f8'),
                 'coor': lat.coor,
                 'n_cells': np.array([lat.n1, lat.n2, lat.n3], dtype='i8')}
-    if kind == 'System':
+    if isinstance(model, System):
         data['onsite'] = np.asarray(model.onsite, dtype='c16')
         data['hop'] = model.hop
         if any(model.periodic):
             data['periodic'] = np.array(model.periodic, dtype=bool)
             data['version'] = np.array(VERSION)
-    elif kind == 'KSpace':
+    elif isinstance(model, KSpace):
         data.update({'spin': np.array(model.spin), 'onsite': model.onsite,
                           'onsite_offdiag': model._onsite_offdiag,
                           'nonreciprocal': np.array(model._nonreciprocal)})
@@ -324,7 +325,7 @@ def read_wannier90(
     num_wann, R, ndegen, ham = read_hr(hr)
     if prim_vec is None:
         error_handling.win_given(win)
-        cell = read_win_cell(win)
+        cell = read_win_cell(cast('str | os.PathLike', win))
         error_handling.layer_cell(cell, dim)
         prim_vec = [tuple(float(c) for c in a[:dim]) for a in cell[:dim]]
     error_handling.prim_vec(prim_vec)
@@ -364,7 +365,7 @@ def _hr_kspace(
     index = {tuple(r): p for p, r in enumerate(R.tolist())}
     partner = [index.get(tuple(-c for c in r)) for r in R.tolist()]
     hermitian = None not in partner and bool(
-        np.abs(ham - ham[partner].conj().transpose(0, 2, 1)).max() <= tol)
+        np.abs(ham - ham[np.array(partner)].conj().transpose(0, 2, 1)).max() <= tol)
     list_hop = []
     for r, h in zip(R.tolist(), ham):
         nonzero = [c for c in r if c != 0]

{tbkit-0.5.0 → tbkit-0.6.0}/tbkit/kpm.py

@@ -94,7 +94,9 @@ def lorentz_kernel(n_moments: int, lam: float = 4.) -> NDArray[np.float64]:
     return np.sinh(lam * (1. - np.arange(n_moments) / n_moments)) / np.sinh(lam)
 
 
-def _setup(ham, n_moments, kernel, bounds, e_grid, n_grid=1001):
+def _setup(
+    ham, n_moments, kernel, bounds, e_grid, n_grid=1001,
+) -> tuple[sparse.csr_matrix, NDArray[np.float64], NDArray[np.float64], float, float]:
     '''
     Private function. Validate, rescale the Hamiltonian, and build the
     coefficients c_m(E) (shape (n_moments, len(e_grid))).