# -*- coding: utf-8 -*-
# yapf: disable
"""
Module to make available commonly used click arguments.
"""
import click
from aiida.cmdline.params import types
from aiida.cmdline.params.arguments.overridable import OverridableArgument
CALCULATION = OverridableArgument('calculation', type=types.CalculationParamType())
CALCULATIONS = OverridableArgument('calculations', nargs=-1, type=types.CalculationParamType())
CODE = OverridableArgument('code', type=types.CodeParamType())
CODES = OverridableArgument('codes', nargs=-1, type=types.CodeParamType())
COMPUTER = OverridableArgument('computer', type=types.ComputerParamType())
COMPUTERS = OverridableArgument('computers', nargs=-1, type=types.ComputerParamType())
DATUM = OverridableArgument('datum', type=types.DataParamType())
DATA = OverridableArgument('data', nargs=-1, type=types.DataParamType())
GROUP = OverridableArgument('group', type=types.GroupParamType())
GROUPS = OverridableArgument('groups', nargs=-1, type=types.GroupParamType())
LIST_CMDLINE_PROJECT_DEFAULT = get_property('verdishell.calculation_list')
LIST_CMDLINE_PROJECT_CHOICES = ('pk', 'state', 'ctime', 'job_state',
'calculation_state', 'scheduler_state',
'computer', 'type', 'description', 'label',
'uuid', 'mtime', 'user', 'sealed')
@verdi.group('calculation')
def verdi_calculation():
"""Inspect and manage calculations."""
pass
@verdi_calculation.command('gotocomputer')
@arguments.CALCULATION(
type=types.CalculationParamType(sub_classes=('aiida.calculations:job',
'aiida.calculations:inline')))
def calculation_gotocomputer(calculation):
"""
Open a shell and go to the calculation folder on the computer
This command opens a ssh connection to the folder on the remote
computer on which the calculation is being/has been executed.
"""
from aiida.common.exceptions import NotExistent
try:
transport = calculation._get_transport()
except NotExistent as exception:
echo.echo_critical(exception.message)
remote_workdir = calculation._get_remote_workdir()
import click
from aiida.cmdline.params import options as options_core
from aiida.cmdline.params import types
from aiida.cmdline.utils import decorators
from ..utils import launch
from ..utils import options
from . import cmd_launch
@cmd_launch.command('epw')
@options_core.CODE(required=True,
type=types.CodeParamType(entry_point='quantumespresso.epw'))
@click.option('--pw-nscf-parent',
type=types.CalculationParamType(),
help='The parent pw.x nscf calculation.')
@click.option('--ph-parent',
type=types.CalculationParamType(),
help='The parent ph.x calculation.')
@options.KPOINTS_MESH(default=[6, 6, 6])
@options.QPOINTS_MESH(default=[2, 2, 2])
@options.KFPOINTS_MESH(default=[6, 6, 6])
@options.QFPOINTS_MESH(default=[2, 2, 2])
@options.MAX_NUM_MACHINES()
@options.MAX_WALLCLOCK_SECONDS()
@options.WITH_MPI()
@options.DAEMON()
@decorators.with_dbenv()
def launch_calculation(code, kpoints_mesh, qpoints_mesh, kfpoints_mesh,
qfpoints_mesh, pw_nscf_parent, ph_parent,
projected = builder.get_projected(query_set, projections=project)
headers = projected.pop(0)
if raw:
tabulated = tabulate(projected, tablefmt='plain')
echo.echo(tabulated)
else:
tabulated = tabulate(projected, headers=headers)
echo.echo(tabulated)
echo.echo('\nTotal results: {}\n'.format(len(projected)))
print_last_process_state_change(process_type='work')
@verdi_work.command('report')
@arguments.CALCULATIONS(type=types.CalculationParamType(
sub_classes=('aiida.calculations:work', 'aiida.calculations:function')))
@click.option('-i',
'--indent-size',
type=int,
default=2,
help='set the number of spaces to indent each level by')
@click.option('-l',
'--levelname',
type=click.Choice(LOG_LEVELS.keys()),
default='REPORT',
help='filter the results by name of the log level')
@click.option('-m',
'--max-depth',
'max_depth',
type=int,
default=None,
# -*- coding: utf-8 -*-
"""Command line scripts to launch a `EpwCalculation` for testing and demonstration purposes."""
import click
from aiida.cmdline.params import options, types
from aiida.cmdline.utils import decorators
from ..utils import launch
from ..utils import options as options_qe
from . import cmd_launch
@cmd_launch.command('epw')
@options.CODE(required=True, type=types.CodeParamType(entry_point='quantumespresso.epw'))
@click.option('--pw-nscf-parent', type=types.CalculationParamType(), help='The parent pw.x nscf calculation.')
@click.option('--ph-parent', type=types.CalculationParamType(), help='The parent ph.x calculation.')
@options_qe.KPOINTS_MESH(default=[6, 6, 6])
@options_qe.QPOINTS_MESH(default=[2, 2, 2])
@options_qe.KFPOINTS_MESH(default=[6, 6, 6])
@options_qe.QFPOINTS_MESH(default=[2, 2, 2])
@options_qe.MAX_NUM_MACHINES()
@options_qe.MAX_WALLCLOCK_SECONDS()
@options_qe.WITH_MPI()
@options_qe.DAEMON()
@decorators.with_dbenv()
def launch_calculation(
code, kpoints_mesh, qpoints_mesh, kfpoints_mesh, qfpoints_mesh, pw_nscf_parent, ph_parent, max_num_machines,
max_wallclock_seconds, with_mpi, daemon
):
"""Run a EpwCalculation."""
from aiida import orm
return tuple(state for state in calc_states)
def active_process_states():
"""Return a list of process states that are considered active."""
from plumpy import ProcessState
return ([
ProcessState.CREATED.value,
ProcessState.WAITING.value,
ProcessState.RUNNING.value,
])
CALCULATION = OverridableOption(
'-C', '--calculation', 'calculation',
type=types.CalculationParamType(),
help='A single calculation identified by its ID or UUID.')
CALCULATIONS = OverridableOption(
'-C', '--calculations', 'calculations',
type=types.CalculationParamType(), cls=MultipleValueOption,
help='One or multiple calculations identified by their ID or UUID.')
CODE = OverridableOption(
'-X', '--code', 'code',
type=types.CodeParamType(),
help='A single code identified by its ID, UUID or label.')
CODES = OverridableOption(
'-X', '--codes', 'codes',
type=types.CodeParamType(), cls=MultipleValueOption,