quant-met 0.1.1__tar.gz → 0.1.3__tar.gz

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/check_version.yml

@@ -11,11 +11,11 @@ jobs:
     runs-on: ubuntu-latest
     if: ${{ startsWith(github.head_ref, 'release') }}
     steps:
-      - uses: getsentry/action-setup-venv@v2.1.1
+      - uses: getsentry/action-setup-venv@v2.2.0
         id: venv
         with:
           python-version: 3.12.2
           install-cmd: pip install quant-met poetry
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: check version
         run: ./check_version.sh

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/integration_tests.yml

@@ -21,10 +21,10 @@ jobs:
     if: ${{ contains(github.event.head_commit.message, 'needs-integration') || github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/') }}
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Install uv
         uses: astral-sh/setup-uv@v6
       - name: Install the project

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/linting.yml

@@ -17,11 +17,11 @@ jobs:
     name: Linting
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
       - name: Set up Python 3.12
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@v6
         with:
           python-version: "3.12"
       - name: Install uv

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/publish.yml

@@ -19,7 +19,7 @@ jobs:
     permissions:
       id-token: write
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Install uv
         uses: astral-sh/setup-uv@v6
       - name: Build and publish to pypi

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/typing.yml

@@ -17,11 +17,11 @@ jobs:
     name: Type checking
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
       - name: Set up Python 3.12
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@v6
         with:
           python-version: "3.12"
       - name: Install uv

{quant_met-0.1.1 → quant_met-0.1.3}/.github/workflows/unit_tests.yml

@@ -23,7 +23,7 @@ jobs:
       matrix:
         python-version: [ "3.11", "3.12", "3.13" ]
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
       - name: Install uv

{quant_met-0.1.1 → quant_met-0.1.3}/CHANGELOG.rst

@@ -1,4 +1,24 @@
 
+.. _changelog-0.1.3:
+
+0.1.3 — 2025-09-07
+------------------
+
+Fixed
+^^^^^
+
+- Add a default (0, 0, 0) for q in parameters
+
+.. _changelog-0.1.2:
+
+0.1.2 — 2025-07-27
+------------------
+
+Fixed
+^^^^^
+
+- q-analysis CLI routine deletes the result file only if it exists
+
 .. _changelog-0.1.1:
 
 0.1.1 — 2025-07-27

{quant_met-0.1.1 → quant_met-0.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.1.1
+Version: 0.1.3
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tjarksievers@icloud.com>
 License-File: LICENSE.txt

{quant_met-0.1.1 → quant_met-0.1.3}/docs/source/extra/versions.json

@@ -5,7 +5,7 @@
     },
     {
         "name": "0.1 (stable)",
-        "version": "0.1.1",
+        "version": "0.1.2",
         "url": "https://quant-met.tjarksievers.de/en/stable/",
         "preferred": true
     }

{quant_met-0.1.1 → quant_met-0.1.3}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "quant-met"
-version = "0.1.1"
+version = "0.1.3"
 description = "Calculate superconductivity in flat-band systems."
 authors = [{name="Tjark Sievers", email="tjarksievers@icloud.com"}]
 readme = "README.md"

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/bdg/bdg_hamiltonian.py

@@ -9,7 +9,7 @@ def bdg_hamiltonian(
     hamiltonian: sisl.Hamiltonian,
     k: npt.NDArray[np.floating],
     delta_orbital_basis: npt.NDArray[np.complexfloating],
-    q: npt.NDArray[np.floating] | None = None,
+    q: npt.NDArray[np.floating],
 ) -> npt.NDArray[np.complexfloating]:
     """
     Construct the BdG Hamiltonian at momentum k.
@@ -34,9 +34,6 @@ def bdg_hamiltonian(
     n_k_points = k.shape[0]
     n_orbitals = hamiltonian.no
 
-    if q is None:
-        q = np.zeros(3)
-
     h_bdg = np.zeros((n_k_points, 2 * n_orbitals, 2 * n_orbitals), dtype=np.complex128)
 
     for i, kpt in enumerate(k):
@@ -58,7 +55,7 @@ def diagonalize_bdg(
     hamiltonian: sisl.Hamiltonian,
     kgrid: sisl.MonkhorstPack,
     delta_orbital_basis: np.ndarray,
-    q: npt.NDArray[np.floating] | None,
+    q: npt.NDArray[np.floating],
 ) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.complex128]]:
     """Diagonalizes the BdG Hamiltonian.
 

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/bdg/gap_equation.py

@@ -14,7 +14,7 @@ def gap_equation(  # noqa: PLR0913
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     delta_orbital_basis: npt.NDArray[np.complex128],
     kgrid: sisl.MonkhorstPack,
-    q: npt.NDArray[np.float64] | None,
+    q: npt.NDArray[np.float64],
 ) -> npt.NDArray[np.complexfloating]:
     """Gap equation.
 

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/bdg/superfluid_weight.py

@@ -24,7 +24,9 @@ def calculate_superfluid_weight(
                 k_tuple = tuple(k_point)
 
                 # Solve BdG problem
-                bdg_h = bdg_hamiltonian(hamiltonian, k_point, delta_orbital_basis)
+                bdg_h = bdg_hamiltonian(
+                    hamiltonian, k_point, delta_orbital_basis, q=np.array([0.0, 0.0, 0.0])
+                )
                 energies, wavefuncs = np.linalg.eigh(bdg_h)
 
                 # Cache coefficient tensor

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/cli/q_analysis.py

@@ -44,7 +44,8 @@ def q_analysis(parameters: Parameters) -> None:
     ) = routines.get_lengths_vs_temp(q_data=q_data, hamiltonian=hamiltonian)
 
     result_file = Path(f"{parameters.control.outdir}/{parameters.control.prefix}_sc_lengths.hdf5")
-    result_file.unlink()
+    if result_file.exists():
+        result_file.unlink()
     lengths_vs_temp.to_hdf(result_file, key="lengths_vs_temp")
     gap_and_current_fig.savefig(
         f"{parameters.control.outdir}/{parameters.control.prefix}_gap_and_current_vs_q.pdf",

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/cli/q_loop.py

@@ -40,10 +40,13 @@ def q_loop(parameters: Parameters) -> None:
         delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(
             hamiltonian=hamiltonian,
             kgrid=k_grid_obj,
-            hubbard_int_orbital_basis=np.array(parameters.control.crit_temp.hubbard_int_orbital_basis),
+            hubbard_int_orbital_basis=np.array(
+                parameters.control.crit_temp.hubbard_int_orbital_basis
+            ),
             epsilon=parameters.control.crit_temp.conv_treshold,
             max_iter=parameters.control.crit_temp.max_iter,
             n_temp_points=20,
+            q=np.array([0.0, 0.0, 0.0]),
         )
         logger.info("Search for T_C completed successfully.")
         logger.info("Obtained T_Cs: %s", critical_temperatures)

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/parameters/control.py

@@ -25,7 +25,7 @@ class SCF(ControlBase):
     calculation: Literal["scf"]
     beta: float
     calculate_additional: bool = False
-    q: FloatList | None = Field(..., min_length=2, max_length=2)
+    q: FloatList = [0.0, 0.0, 0.0]
 
 
 class CritTemp(ControlBase):
@@ -33,7 +33,7 @@ class CritTemp(ControlBase):
 
     calculation: Literal["crit-temp"]
     n_temp_points: int = 50
-    q: FloatList | None = Field(..., min_length=2, max_length=2)
+    q: FloatList = [0.0, 0.0, 0.0]
 
 
 class QLoop(ControlBase):

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/routines/search_crit_temp.py

@@ -136,9 +136,9 @@ def _gap_for_temp(  # noqa: PLR0913
     kgrid: sisl.MonkhorstPack,
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     epsilon: float,
+    q: npt.NDArray[np.float64],
     max_iter: int = 1000,
     delta_init: npt.NDArray[np.complex128] | None = None,
-    q: npt.NDArray[np.float64] | None = None,
 ) -> dict[str, Any] | None:  # pragma: no cover
     beta = np.inf if temp == 0 else 1 / temp
     try:
@@ -170,7 +170,7 @@ def search_crit_temp(  # noqa: PLR0913
     epsilon: float,
     max_iter: int,
     n_temp_points: int,
-    q: npt.NDArray[np.float64] | None = None,
+    q: npt.NDArray[np.float64],
     beta_init: float | None = None,
 ) -> tuple[pd.DataFrame, list[float], matplotlib.figure.Figure]:  # pragma: no cover
     """Search for critical temperature."""

{quant_met-0.1.1 → quant_met-0.1.3}/src/quant_met/routines/self_consistency.py

@@ -18,9 +18,9 @@ def self_consistency_loop(  # noqa: PLR0913
     beta: float,
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     epsilon: float,
+    q: npt.NDArray[np.float64],
     max_iter: int = 1000,
     delta_init: npt.NDArray[np.complex128] | None = None,
-    q: npt.NDArray[np.float64] | None = None,
 ) -> ndarray[tuple[int, ...], dtype[complexfloating]]:
     """Self-consistently solves the gap equation for a given Hamiltonian.
 

{quant_met-0.1.1 → quant_met-0.1.3}/tests/test_bdg.py

@@ -10,7 +10,8 @@ def test_bdg_square_lattice(square_lattice_tb):
     bdg = bdg_hamiltonian(
         hamiltonian=square_lattice_tb,
         k=k,
-        delta_orbital_basis=np.array([delta_0])
+        delta_orbital_basis=np.array([delta_0]),
+        q=np.array([0.0, 0.0, 0.0])
     )
 
     assert bdg.shape == (2, 2)

{quant_met-0.1.1 → quant_met-0.1.3}/tests/test_scf.py

@@ -12,5 +12,6 @@ def test_scf(square_lattice_tb):
         beta=np.inf,
         hubbard_int_orbital_basis=np.array([0.0]),
         epsilon=1e-2,
+        q=np.array([0.0, 0.0, 0.0])
     )
     assert np.allclose(solved_gap, 0)