16403228399

Committed 20 Jul 2025 07:02PM UTC coverage: 37.347% (+0.7%) from 36.605%

Build # 16403228399

Build Type

Pull #125

github

Committed by

web-flow

Commit Message

Merge 17cb98f37 into b5a0f599e

Pull Request Pull Request #125: Start q loop

Run Details

3 of 55 branches covered (5.45%)

Branch coverage included in aggregate %.

62 of 120 new or added lines in 7 files covered. (51.67%)

45 existing lines in 5 files now uncovered.

180 of 435 relevant lines covered (41.38%)

1.24 hits per line

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36.84

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

Ruberhauptmann / quant-met / 16403228399

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