16463103768

Committed 23 Jul 2025 06:19AM UTC coverage: 34.05% (-2.6%) from 36.605%

Build # 16463103768

Build Type

Pull #125

github

Committed by

web-flow

Commit Message

Merge dab4d24cf into b5a0f599e

Pull Request Pull Request #125: Start q loop

Run Details

3 of 70 branches covered (4.29%)

Branch coverage included in aggregate %.

85 of 221 new or added lines in 8 files covered. (38.46%)

40 existing lines in 4 files now uncovered.

203 of 535 relevant lines covered (37.94%)

1.14 hits per line

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34.88

/src/quant_met/cli/main.py

"""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 .q_analysis import q_analysis
from .q_loop import q_loop
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 "q-loop":
            logger.info("Starting q-loop calculation.")
            q_loop(params)
        case "q-analysis":
            logger.info("Starting analysis of q data.")
            q_analysis(params)
        case _:
            logger.error("Calculation %s not found.", params.control.calculation)
            sys.exit(1)

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

Ruberhauptmann / quant-met / 16463103768

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