Source code for aiida_diff.helpers

""" Helper functions for automatically setting up computer & code.
Helper functions for setting up

 1. An AiiDA localhost computer
 2. A "diff" code on localhost

Note: Point 2 is made possible by the fact that the ``diff`` executable is
available in the PATH on almost any UNIX system.
import shutil
import tempfile

from aiida.common.exceptions import NotExistent
from aiida.orm import Code, Computer

LOCALHOST_NAME = "localhost-test"

executables = {
    "diff": "diff",

[docs]def get_path_to_executable(executable): """Get path to local executable. :param executable: Name of executable in the $PATH variable :type executable: str :return: path to executable :rtype: str """ path = shutil.which(executable) if path is None: raise ValueError(f"'{executable}' executable not found in PATH.") return path
[docs]def get_computer(name=LOCALHOST_NAME, workdir=None): """Get AiiDA computer. Loads computer 'name' from the database, if exists. Sets up local computer 'name', if it isn't found in the DB. :param name: Name of computer to load or set up. :param workdir: path to work directory Used only when creating a new computer. :return: The computer node :rtype: :py:class:`aiida.orm.computers.Computer` """ try: computer = Computer.objects.get(label=name) except NotExistent: if workdir is None: workdir = tempfile.mkdtemp() computer = Computer( label=name, description="localhost computer set up by aiida_diff tests", hostname=name, workdir=workdir, transport_type="local", scheduler_type="direct", ) computer.set_minimum_job_poll_interval(0.0) computer.configure() return computer
[docs]def get_code(entry_point, computer): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param computer: (local) AiiDA computer :return: The code node :rtype: :py:class:`` """ try: executable = executables[entry_point] except KeyError as exc: raise KeyError( "Entry point '{}' not recognized. Allowed values: {}".format( entry_point, list(executables.keys()) ) ) from exc codes = Code.objects.find( # pylint: disable=no-member filters={"label": executable} ) if codes: return codes[0] path = get_path_to_executable(executable) code = Code( input_plugin_name=entry_point, remote_computer_exec=[computer, path], ) code.label = executable return