quant-met 0.0.9__tar.gz → 0.0.11__tar.gz

{quant_met-0.0.9 → quant_met-0.0.11}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.9
+Version: 0.0.11
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers
@@ -33,51 +33,15 @@ SPDX-License-Identifier: MIT
 [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
 [![PyPI - Version](https://img.shields.io/pypi/v/quant-met)](https://pypi.org/project/quant-met/)
 
-This is a python package to treat superconductivity in flat-band systems.
+quant-met is a python package to treat superconductivity in flat-band systems.
 
-* Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
-
-## Installation
-
-The package can be installed via
-```shell
-pip install quant-met
-```
-
-## Usage
-
-For usage examples see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+- Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
+- user guide see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
 
 ## Contributing
 
 This is a personal project, very geared to the work I did in my master's thesis.
 If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
 
-### Developing
-
-You can also help develop this software further.
-This should help you get set up to start this.
-
-Prerequisites:
-* make
-* python
-* conda
-
-Set up the development environment:
-* clone the repository
-* run `make environment`
-* now activate the conda environment `conda activate quant-met-dev`
-
-You can manually run tests using for example `tox -e py312` (for running against python 3.12).
-After pushing your branch, all tests will also be run via Github Actions.
-
-Using `pre-commit`, automatic linting and formatting is done before every commit, which may cause the first commit to fail.
-A second try should then succeed.
-
-To fix the reuse copyright:
-```bash
-  reuse annotate --license=MIT --copyright="Tjark Sievers" --skip-unrecognised -r .
-```
-
-After you are done working on an issue and all tests are running successful, you can add a new piece of changelog via `scriv create` and make a pull request.
+If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
 

quant_met-0.0.11/README.md

@@ -0,0 +1,24 @@
+<!--
+SPDX-FileCopyrightText: 2024 Tjark Sievers
+
+SPDX-License-Identifier: MIT
+-->
+
+# quant-met
+
+[![Test](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml/badge.svg)](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml)
+[![Coverage Status](https://coveralls.io/repos/github/Ruberhauptmann/quant-met/badge.svg?branch=main)](https://coveralls.io/github/Ruberhauptmann/quant-met?branch=main)
+[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
+[![PyPI - Version](https://img.shields.io/pypi/v/quant-met)](https://pypi.org/project/quant-met/)
+
+quant-met is a python package to treat superconductivity in flat-band systems.
+
+- Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
+- user guide see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+
+## Contributing
+
+This is a personal project, very geared to the work I did in my master's thesis.
+If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
+
+If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).

{quant_met-0.0.9 → quant_met-0.0.11}/pyproject.toml

@@ -8,7 +8,7 @@ requires-python = ">=3.11,<3.13"
 
 [tool.poetry]
 name = "quant-met"
-version = "0.0.9"
+version = "0.0.11"
 description = "Calculate superconductivity in flat-band systems."
 authors = ["Tjark Sievers <tsievers@physnet.uni-hamburg.de>"]
 homepage = "https://quant-met.tjarksievers.de"

{quant_met-0.0.9 → quant_met-0.0.11}/src/quant_met/cli/__init__.py

@@ -3,11 +3,8 @@
 # SPDX-License-Identifier: MIT
 
 """
-Command-Line-Interface (:mod:`quant_met.cli`)
-=============================================
-
-Functions
----------
+Command-Line-Interface
+======================
 
 .. autosummary::
     :toctree: generated/

quant_met-0.0.11/src/quant_met/cli/main.py

@@ -0,0 +1,61 @@
+# SPDX-FileCopyrightText: 2024 Tjark Sievers
+#
+# SPDX-License-Identifier: MIT
+
+"""Command line interface."""
+
+import logging
+import sys
+from typing import TextIO
+
+import click
+import yaml
+
+from quant_met.parameters import Parameters
+
+from .scf import scf
+
+logger = logging.getLogger(__name__)
+
+
+@click.command()
+@click.argument("input-file", type=click.File("r"))
+@click.option("--debug", is_flag=True, help="Enable debug logging.")
+def cli(input_file: TextIO, *, debug: bool) -> None:
+    """Command line interface for quant-met.
+
+    Parameters
+    ----------
+    input_file: TextIO
+        A file object containing YAML formatted parameters for the simulation.
+    debug : bool
+        If set, enables debug logging instead of the default info logging.
+
+    This command reads the parameters from the specified file and runs the
+    desired calculation based on the provided parameters.
+    """
+    if debug:
+        logging.basicConfig(
+            level=logging.DEBUG,
+            format="%(asctime)s - %(name)s - %(levelname)s - %(message)s",
+            stream=sys.stdout,
+        )
+        logger.setLevel(logging.DEBUG)
+        logger.info("Debug logging is enabled.")
+    else:
+        logging.basicConfig(
+            level=logging.INFO,
+            format="%(asctime)s - %(name)s - %(levelname)s - %(message)s",
+            stream=sys.stdout,
+        )
+
+    params = Parameters(**yaml.safe_load(input_file))
+    logger.info("Loaded parameters successfully.")
+
+    match params.control.calculation:
+        case "scf":
+            logger.info("Starting SCF calculation.")
+            scf(params)
+        case _:
+            logger.error("Calculation %s not found.", params.control.calculation)
+            sys.exit(1)

{quant_met-0.0.9 → quant_met-0.0.11}/src/quant_met/cli/scf.py

@@ -4,18 +4,34 @@
 
 """Functions to run self-consistent calculation for the order parameter."""
 
+import logging
 from pathlib import Path
 
 from quant_met import mean_field
 from quant_met.mean_field.hamiltonians import BaseHamiltonian
-from quant_met.parameters import Parameters
-from quant_met.parameters.hamiltonians import HamiltonianParameters
+from quant_met.parameters import HamiltonianParameters, Parameters
+
+logger = logging.getLogger(__name__)
 
 
 def _hamiltonian_factory(
     classname: str, parameters: HamiltonianParameters
 ) -> BaseHamiltonian[HamiltonianParameters]:
-    """Create a hamiltonian by its class name."""
+    """Create a Hamiltonian by its class name.
+
+    Parameters
+    ----------
+    classname: str
+        The name of the Hamiltonian class to instantiate.
+    parameters: HamiltonianParameters
+        An instance of HamiltonianParameters containing all necessary
+        configuration for the specific Hamiltonian.
+
+    Returns
+    -------
+    BaseHamiltonian[HamiltonianParameters]
+        An instance of the specified Hamiltonian class.
+    """
     from quant_met.mean_field import hamiltonians
 
     cls = getattr(hamiltonians, classname)
@@ -24,10 +40,21 @@ def _hamiltonian_factory(
 
 
 def scf(parameters: Parameters) -> None:
-    """Self-consistent calculation for the order parameter."""
+    """Self-consistent calculation for the order parameter.
+
+    Parameters
+    ----------
+    parameters: Parameters
+        An instance of Parameters containing control settings, the model,
+        and k-point specifications for the self-consistency calculation.
+    """
     result_path = Path(parameters.control.outdir)
     result_path.mkdir(exist_ok=True, parents=True)
+
+    logger.info("Initializing Hamiltonian factory.")
     h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)
+
+    logger.info("Starting self-consistency loop.")
     solved_h = mean_field.self_consistency_loop(
         h=h,
         k_space_grid=h.lattice.generate_bz_grid(
@@ -35,6 +62,10 @@ def scf(parameters: Parameters) -> None:
         ),
         epsilon=parameters.control.conv_treshold,
     )
-    print(solved_h.delta_orbital_basis)
+
+    logger.info("Self-consistency loop completed successfully.")
+    logger.debug("Obtained delta values: %s", solved_h.delta_orbital_basis)
+
     result_file = result_path / f"{parameters.control.prefix}.hdf5"
     solved_h.save(filename=result_file)
+    logger.info("Results saved to %s", result_file)

{quant_met-0.0.9 → quant_met-0.0.11}/src/quant_met/geometry/__init__.py

@@ -3,7 +3,7 @@
 # SPDX-License-Identifier: MIT
 
 """
-Geometry (:mod:`quant_met.geometry`)
+Geometry
 ========
 
 .. currentmodule:: quant_met.geometry

{quant_met-0.0.9 → quant_met-0.0.11}/src/quant_met/mean_field/__init__.py

@@ -3,8 +3,8 @@
 # SPDX-License-Identifier: MIT
 
 """
-Mean field treatment (:mod:`quant_met.mean_field`)
-==================================================
+Mean field
+==========
 
 Submodules
 ----------
@@ -23,20 +23,18 @@ Functions
 
    superfluid_weight
    quantum_metric
-   quantum_metric_bdg
    self_consistency_loop
 """  # noqa: D205, D400
 
 from quant_met.mean_field import hamiltonians
 
-from .quantum_metric import quantum_metric, quantum_metric_bdg
+from .quantum_metric import quantum_metric
 from .self_consistency import self_consistency_loop
 from .superfluid_weight import superfluid_weight
 
 __all__ = [
     "superfluid_weight",
     "quantum_metric",
-    "quantum_metric_bdg",
     "self_consistency_loop",
     "hamiltonians",
 ]

{quant_met-0.0.9 → quant_met-0.0.11}/src/quant_met/mean_field/hamiltonians/__init__.py

@@ -3,8 +3,8 @@
 # SPDX-License-Identifier: MIT
 
 """
-Hamiltonians (:mod:`quant_met.mean_field.hamiltonians`)
-=======================================================
+hamiltonians
+============
 
 Base
 
@@ -19,6 +19,8 @@ Base
     Graphene
     DressedGraphene
     OneBand
+    TwoBand
+    ThreeBand
 """  # noqa: D205, D400
 
 from .base_hamiltonian import BaseHamiltonian