def computer_setup(ctx, non_interactive, **kwargs):
"""Create a new computer."""
from aiida.orm.utils.builders.computer import ComputerBuilder
if kwargs['label'] in get_computer_names():
echo.echo_critical(
'A computer called {c} already exists. '
'Use "verdi computer duplicate {c}" to set up a new '
'computer starting from the settings of {c}.'.format(
c=kwargs['label']))
kwargs['transport'] = kwargs['transport'].name
kwargs['scheduler'] = kwargs['scheduler'].name
computer_builder = ComputerBuilder(**kwargs)
try:
computer = computer_builder.new()
except (ComputerBuilder.ComputerValidationError, ValidationError) as e:
echo.echo_critical(f'{type(e).__name__}: {e}')
try:
computer.store()
except ValidationError as err:
echo.echo_critical(f'unable to store the computer: {err}. Exiting...')
else:
echo.echo_success(f'Computer<{computer.pk}> {computer.label} created')
echo.echo_info(
'Note: before the computer can be used, it has to be configured with the command:'
)
echo.echo_info(
f' verdi computer configure {computer.transport_type} {computer.label}'
)
def on_setup_computer(self, _=None, on_success=None):
"""Create a new computer."""
with self.setup_compupter_out:
clear_output()
if self.label.value == "": # check hostname
print("Please specify the computer name (for AiiDA)")
return
try:
computer = orm.Computer.objects.get(label=self.label.value)
print(f"A computer called {self.label.value} already exists.")
if on_success:
on_success()
return
except common.NotExistent:
pass
items_to_configure = [
"label",
"hostname",
"description",
"work_dir",
"mpirun_command",
"mpiprocs_per_machine",
"transport",
"scheduler",
"prepend_text",
"append_text",
"shebang",
]
kwargs = {
key: getattr(self, key).value
for key in items_to_configure
}
computer_builder = ComputerBuilder(**kwargs)
try:
computer = computer_builder.new()
except (
ComputerBuilder.ComputerValidationError,
common.exceptions.ValidationError,
) as err:
print(f"{type(err).__name__}: {err}")
return
try:
computer.store()
except common.exceptions.ValidationError as err:
print(f"Unable to store the computer: {err}.")
return
if self._configure_computer():
if on_success:
on_success()
print(f"Computer<{computer.pk}> {computer.label} created")
def setUp(self):
"""Prepare current user and computer builder with common properties."""
from aiida.orm.utils.builders.computer import ComputerBuilder
self.comp_builder = ComputerBuilder(label='test', description='computer', hostname='localhost')
self.comp_builder.scheduler = 'direct'
self.comp_builder.work_dir = '/tmp/aiida'
self.comp_builder.prepend_text = ''
self.comp_builder.append_text = ''
self.comp_builder.mpiprocs_per_machine = 8
self.comp_builder.mpirun_command = 'mpirun'
self.comp_builder.shebang = '#!xonsh'
self.user = orm.User.objects.get_default()
def computer_setup(ctx, non_interactive, **kwargs):
"""Create a new computer."""
from aiida.orm.utils.builders.computer import ComputerBuilder
if kwargs['label'] in get_computer_names():
echo.echo_critical(
'A computer called {c} already exists. '
'Use "verdi computer duplicate {c}" to set up a new '
'computer starting from the settings of {c}.'.format(
c=kwargs['label']))
if not non_interactive:
try:
pre, post = ensure_scripts(kwargs.pop('prepend_text', ''),
kwargs.pop('append_text', ''), kwargs)
except InputValidationError as exception:
raise click.BadParameter(
'invalid prepend and or append text: {}'.format(exception))
kwargs['prepend_text'] = pre
kwargs['append_text'] = post
kwargs['transport'] = kwargs['transport'].name
kwargs['scheduler'] = kwargs['scheduler'].name
computer_builder = ComputerBuilder(**kwargs)
try:
computer = computer_builder.new()
except (ComputerBuilder.ComputerValidationError, ValidationError) as e:
echo.echo_critical('{}: {}'.format(type(e).__name__, e))
try:
computer.store()
except ValidationError as err:
echo.echo_critical(
'unable to store the computer: {}. Exiting...'.format(err))
else:
echo.echo_success('Computer<{}> {} created'.format(
computer.pk, computer.name))
echo.echo_info(
'Note: before the computer can be used, it has to be configured with the command:'
)
echo.echo_info(' verdi computer configure {} {}'.format(
computer.get_transport_type(), computer.name))
def get_cx1_computer(work_dir=None, key_filename=None):
"""get or create a Computer node, to interface with the ICL Cx1 HPC
Parameters
----------
work_dir :str
absolute path to the work directory
key_filename : str
ssh key filename, e.g. /Users/user_name/.ssh/id_rsa
Returns
-------
aiida.orm.Computer
"""
try:
computer_cx1 = Computer.objects.get(name=_COMPUTER_NAME)
except NotExistent:
if work_dir is None:
raise ValueError('work_dir not specified')
computer_builder = ComputerBuilder(
label=_COMPUTER_NAME,
description='Imperial HPC cx1 computer',
transport='ssh',
scheduler='pbspro_cx1',
hostname='login.cx1.hpc.ic.ac.uk',
prepend_text='',
append_text='',
work_dir=work_dir,
shebang='#!/bin/bash',
mpiprocs_per_machine=16,
mpirun_command='mpiexec')
computer_cx1 = computer_builder.new()
computer_cx1.store()
computer_cx1.configure(look_for_keys=True,
key_filename=key_filename,
timeout=60,
allow_agent=True,
compress=True,
load_system_host_keys=True,
safe_interval=5.0)
return computer_cx1