Source code for aiida_castep.cmdline.mock_castep

"""
Mock castep command

Separate cli interface for commands useful in development and testing.
"""
import os
from pathlib import Path

import click

from aiida_castep.utils.mock_code import MockCastep, MockRegistry


def data_path(path):
    """Return a path inside the `data` folder"""
    return Path(__file__).parent.parent.parent / "tests" / "data" / path


def output_file(*args):
    return data_path(*args)


@click.command("mock-castep")
@click.argument("seed")
def mock_castep(seed):
    """
    A 'mock' CASTEP code that throws out output files for a given input seed name.
    """
    pwd = Path().absolute()
    mock_output = []

    mock_output.append("MOCK PREPEND: START ----------------------\n")
    mock_output.append("MOCK PREPEND: Mock directory: " + str(pwd) + "\n")
    mock_output.append(
        "MOCK PREPEND: AIIDA_PATH: " + os.environ.get("AIIDA_PATH", "") + "\n"
    )

    if not Path(f"{seed}.cell").is_file:
        mock_output.append(f"MOCK PREPEND: {seed}.cell is not found.\n")
        stop_and_return(mock_output)

    if not Path(f"{seed}.param").is_file:
        mock_output.append(f"MOCK PREPEND: {seed}.param is not found.\n")
        stop_and_return(mock_output)

    mock_registry_path = os.environ.get("MOCK_CODE_BASE", data_path("registry"))

    click.echo(f"DEBUG: MOCK REGSISTRY PATH = {str(mock_registry_path)}")
    registry = MockRegistry(mock_registry_path)
    mock = MockCastep(pwd, registry, seed)
    if mock.is_runnable:
        detected_path = mock.registry.get_path_by_hash(registry.compute_hash(pwd))
        mock_output.append(
            f"MOCK PREPEND: Using test data in path {detected_path} based detection from inputs.\n"
        )
        mock.run()
    else:
        mock_output.append("MOCK PREPEND: No match was found.\n")
        stop_and_return(mock_output)

    # Write the stored information to the stdout file
    with open("_scheduler-stdout.txt", "a", encoding="utf8") as handler:
        handler.write("".join(mock_output))


def stop_and_return(castep_mock_output):
    """Halts castep.mock, rebuilds the castep_output and returns."""
    # Assemble the
    print("".join(castep_mock_output))
    raise RuntimeError("The castep.mock code could not perform a clean run.")