16227252616

Committed 11 Jul 2025 06:36PM UTC coverage: 36.605% (+3.6%) from 33.046%

Build # 16227252616

Build Type

Pull #124

github

Committed by

web-flow

Commit Message

Merge 408b409e6 into e715309d7

Pull Request Pull Request #124: Implement crit-temp and test for Graphene

Run Details

3 of 45 branches covered (6.67%)

Branch coverage included in aggregate %.

11 of 28 new or added lines in 3 files covered. (39.29%)

135 of 332 relevant lines covered (40.66%)

1.22 hits per line

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39.39

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

Ruberhauptmann / quant-met / 16227252616

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