15606655669

Committed 12 Jun 2025 09:20AM UTC coverage: 33.436% (-66.6%) from 100.0%

Build # 15606655669

Build Type

Pull #121

github

Committed by

web-flow

Commit Message

Merge ba788ba84 into df44f68e5

Pull Request Pull Request #121: Start implementing sisl

Run Details

3 of 44 branches covered (6.82%)

Branch coverage included in aggregate %.

65 of 180 new or added lines in 13 files covered. (36.11%)

36 existing lines in 3 files now uncovered.

106 of 282 relevant lines covered (37.59%)

1.13 hits per line

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33.33

/src/quant_met/cli/scf.py

"""Functions to run self-consistent calculation for the order parameter."""

import logging
from pathlib import Path

import sisl

from quant_met import routines
from quant_met.parameters import Parameters

logger = logging.getLogger(__name__)


def scf(parameters: Parameters) -> None:
    """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)
    result_file = result_path / f"{parameters.control.prefix}.hdf5"

    geometry: sisl.Geometry = sisl.io.get_sile(parameters.control.geometry_file).read_geometry()
    print(geometry)

    solved_gap = routines.self_consistency_loop(
        epsilon=parameters.control.conv_treshold,
        max_iter=parameters.control.max_iter,
    )

    logger.info("Self-consistency loop completed successfully.")
    logger.debug("Obtained delta values: %s", solved_gap)

    # solved_h.save(filename=result_file)
    logger.info("Results saved to %s", result_file)

    if parameters.control.calculate_additional is True:
        logger.info("Calculating additional things.")
        # current = solved_h.calculate_current_density(k=k_space_grid)
        # sf_weight_conv, sf_weight_geom = solved_h.calculate_superfluid_weight(k=k_space_grid)

        """"
        with h5py.File(result_file, "a") as f:
            f.attrs["current_x"] = current[0]
            f.attrs["current_y"] = current[1]
            f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]
            f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]
            f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]
            f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]
            f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]
            f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]
            f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]
            f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]
        """

        logger.info("Additional results saved to %s", result_file)

1	"""Functions to run self-consistent calculation for the order parameter."""
2
3	import logging	3✔
4	from pathlib import Path	3✔
5
6	import sisl	3✔
7
8	from quant_met import routines	3✔
9	from quant_met.parameters import Parameters	3✔
10
11	logger = logging.getLogger(__name__)	3✔
12
13
14	def scf(parameters: Parameters) -> None:	3✔
15	"""Self-consistent calculation for the order parameter.
16
17	Parameters
18	----------
19	parameters: Parameters
20	An instance of Parameters containing control settings, the model,
21	and k-point specifications for the self-consistency calculation.
22	"""
UNCOV 23	result_path = Path(parameters.control.outdir)	×
UNCOV 24	result_path.mkdir(exist_ok=True, parents=True)	×
NEW 25	result_file = result_path / f"{parameters.control.prefix}.hdf5"	×
26
NEW 27	geometry: sisl.Geometry = sisl.io.get_sile(parameters.control.geometry_file).read_geometry()	×
NEW 28	print(geometry)	×
29
NEW 30	solved_gap = routines.self_consistency_loop(	×
31	epsilon=parameters.control.conv_treshold,
32	max_iter=parameters.control.max_iter,
33	)
34
UNCOV 35	logger.info("Self-consistency loop completed successfully.")	×
NEW 36	logger.debug("Obtained delta values: %s", solved_gap)	×
37
38	# solved_h.save(filename=result_file)
UNCOV 39	logger.info("Results saved to %s", result_file)	×
40
UNCOV 41	if parameters.control.calculate_additional is True:	×
UNCOV 42	logger.info("Calculating additional things.")	×
43	# current = solved_h.calculate_current_density(k=k_space_grid)
44	# sf_weight_conv, sf_weight_geom = solved_h.calculate_superfluid_weight(k=k_space_grid)
45
NEW 46	""""	×
47	with h5py.File(result_file, "a") as f:
48	f.attrs["current_x"] = current[0]
49	f.attrs["current_y"] = current[1]
50	f.attrs["sf_weight_conv_xx"] = sf_weight_conv[0, 0]
51	f.attrs["sf_weight_conv_xy"] = sf_weight_conv[0, 1]
52	f.attrs["sf_weight_conv_yx"] = sf_weight_conv[1, 0]
53	f.attrs["sf_weight_conv_yy"] = sf_weight_conv[1, 1]
54	f.attrs["sf_weight_geom_xx"] = sf_weight_geom[0, 0]
55	f.attrs["sf_weight_geom_xy"] = sf_weight_geom[0, 1]
56	f.attrs["sf_weight_geom_yx"] = sf_weight_geom[1, 0]
57	f.attrs["sf_weight_geom_yy"] = sf_weight_geom[1, 1]
58	"""
59
UNCOV 60	logger.info("Additional results saved to %s", result_file)	×

Ruberhauptmann / quant-met / 15606655669

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