# -*- coding: utf-8 -*-
""" Helper functions for automatically setting up computer & code.
Helper functions for setting up
1. An AiiDA localhost computer
2. A "vmc" code on localhost
"""
import tempfile
import shutil
from aiida.orm import Computer, Code
from aiida.common.exceptions import NotExistent
LOCALHOST_NAME = 'localhost-test'
executables = {
'CHAMP': 'vmc',
}
[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)
print ("Path of executable is: ", path)
if path is None:
raise ValueError(
"'{}' executable not found in PATH.".format(executable))
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.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_champ tests',
hostname=name,
workdir=workdir,
transport_type='local',
scheduler_type='direct')
computer.store()
computer.set_minimum_job_poll_interval(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:`aiida.orm.Code`
"""
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(filters={'label': executable}) # pylint: disable=no-member
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 code.store()