13719467866

Committed 07 Mar 2025 11:12AM UTC coverage: 86.915% (-13.1%) from 100.0%

Build # 13719467866

Build Type

Pull #93

github

Committed by

web-flow

Commit Message

Merge 1eff8e237 into 17b683f9d

Pull Request Pull Request #93: Add DMFT

Run Details

87 of 100 branches covered (87.0%)

Branch coverage included in aggregate %.

44 of 182 new or added lines in 7 files covered. (24.18%)

916 of 1054 relevant lines covered (86.91%)

0.87 hits per line

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94.74

/src/quant_met/cli/main.py

# 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 .crit_temp import crit_temp
from .dmft import dmft_scf
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 "crit-temp":
            logger.info("Starting T_C calculation.")
            crit_temp(params)
        case "dmft-scf":
            logger.info("Starting DMFT SCF calculation.")
            dmft_scf(params)
        case _:
            logger.error("Calculation %s not found.", params.control.calculation)
            sys.exit(1)

1	# SPDX-FileCopyrightText: 2024 Tjark Sievers
2	#
3	# SPDX-License-Identifier: MIT
4
5	"""Command line interface."""
6
7	import logging	1✔
8	import sys	1✔
9	from typing import TextIO	1✔
10
11	import click	1✔
12	import yaml	1✔
13
14	from quant_met.parameters import Parameters	1✔
15
16	from .crit_temp import crit_temp	1✔
17	from .dmft import dmft_scf	1✔
18	from .scf import scf	1✔
19
20	logger = logging.getLogger(__name__)	1✔
21
22
23	@click.command()	1✔
24	@click.argument("input-file", type=click.File("r"))	1✔
25	@click.option("--debug", is_flag=True, help="Enable debug logging.")	1✔
26	def cli(input_file: TextIO, *, debug: bool) -> None:	1✔
27	"""Command line interface for quant-met.
28
29	Parameters
30	----------
31	input_file: TextIO
32	A file object containing YAML formatted parameters for the simulation.
33	debug : bool
34	If set, enables debug logging instead of the default info logging.
35
36	This command reads the parameters from the specified file and runs the
37	desired calculation based on the provided parameters.
38	"""
39	if debug:	1✔
40	logging.basicConfig(	1✔
41	level=logging.DEBUG,
42	format="%(asctime)s - %(name)s - %(levelname)s - %(message)s",
43	stream=sys.stdout,
44	)
45	logger.setLevel(logging.DEBUG)	1✔
46	logger.info("Debug logging is enabled.")	1✔
47	else:
48	logging.basicConfig(	1✔
49	level=logging.INFO,
50	format="%(asctime)s - %(name)s - %(levelname)s - %(message)s",
51	stream=sys.stdout,
52	)
53
54	params = Parameters(**yaml.safe_load(input_file))	1✔
55	logger.info("Loaded parameters successfully.")	1✔
56
57	match params.control.calculation:	1✔
58	case "scf":	1✔
59	logger.info("Starting SCF calculation.")	1✔
60	scf(params)	1✔
61	case "crit-temp":	1✔
62	logger.info("Starting T_C calculation.")	1✔
63	crit_temp(params)	1✔
64	case "dmft-scf":	1✔
NEW 65	logger.info("Starting DMFT SCF calculation.")	×
NEW 66	dmft_scf(params)	×
67	case _:	1✔
68	logger.error("Calculation %s not found.", params.control.calculation)	1✔
69	sys.exit(1)	1✔

Ruberhauptmann / quant-met / 13719467866

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