14759532904

Committed 30 Apr 2025 04:31PM UTC coverage: 35.932% (-64.1%) from 100.0%

Build # 14759532904

Build Type

Pull #121

github

Committed by

web-flow

Commit Message

Merge 885831614 into df44f68e5

Pull Request Pull Request #121: Start implementing sisl

Run Details

4 of 44 branches covered (9.09%)

Branch coverage included in aggregate %.

61 of 166 new or added lines in 12 files covered. (36.75%)

31 existing lines in 3 files now uncovered.

102 of 251 relevant lines covered (40.64%)

1.22 hits per line

Source File
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42.86

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

Ruberhauptmann / quant-met / 14759532904

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