)
PROTOCOL = options.OverridableOption(
'-p',
'--protocol',
type=click.Choice(['fast', 'moderate', 'precise']),
default='fast',
show_default=True,
help=
'Select the protocol with which the inputs for the workflow should be generated.'
)
RELAX_TYPE = options.OverridableOption(
'-r',
'--relax-type',
type=types.LazyChoice(get_relax_types),
default='atoms',
show_default=True,
callback=lambda ctx, param, value: RelaxType(value),
help='Select the relax type with which the workflow should be run.')
SPIN_TYPE = options.OverridableOption(
'-s',
'--spin-type',
type=types.LazyChoice(get_spin_types),
default='none',
show_default=True,
callback=lambda ctx, param, value: SpinType(value),
help='Select the spin type with which the workflow should be run.')
THRESHOLD_FORCES = options.OverridableOption(
@click.option(
'-u',
'--user',
'user_email',
type=click.STRING,
help='Add a filter to show only groups belonging to a specific user')
@click.option('-a',
'--all-types',
is_flag=True,
default=False,
help='Show groups of all types')
@click.option(
'-t',
'--type',
'group_type',
type=types.LazyChoice(valid_group_type_strings),
default=user_defined_group,
help=
'Show groups of a specific type, instead of user-defined groups. Start with semicolumn if you want to '
'specify aiida-internal type')
@click.option('-d',
'--with-description',
'with_description',
is_flag=True,
default=False,
help='Show also the group description')
@click.option('-C',
'--count',
is_flag=True,
default=False,
help='Show also the number of nodes in the group')
from aiida.cmdline.params import arguments
from aiida.cmdline.params import types
from aiida_common_workflows.plugins import get_workflow_entry_point_names, load_workflow_entry_point
from .root import cmd_root
from . import options
from . import utils
@cmd_root.group('launch')
def cmd_launch():
"""Launch a common workflow."""
@cmd_launch.command('relax')
@click.argument('plugin', type=types.LazyChoice(functools.partial(get_workflow_entry_point_names, 'relax', True)))
@options.STRUCTURE(help='The structure to relax.')
@options.PROTOCOL(type=click.Choice(['fast', 'moderate', 'precise']), default='fast')
@options.RELAXATION_TYPE()
@options.THRESHOLD_FORCES()
@options.THRESHOLD_STRESS()
@options.NUMBER_MACHINES()
@options.WALLCLOCK_SECONDS()
@options.DAEMON()
@click.option('--show-engines', is_flag=True, help='Show information on the required calculation engines.')
def cmd_relax(
plugin, structure, protocol, relaxation_type, threshold_forces, threshold_stress, number_machines,
wallclock_seconds, daemon, show_engines
):
"""Relax a crystal structure using the common relax workflow for one of the existing plugin implementations.
from aiida.cmdline.params import types
from aiida_common_workflows.plugins import get_workflow_entry_point_names, load_workflow_entry_point
from .root import cmd_root
from . import options
from . import utils
@cmd_root.group('launch')
def cmd_launch():
"""Launch a common workflow."""
@cmd_launch.command('relax')
@click.argument('plugin',
type=types.LazyChoice(
functools.partial(get_workflow_entry_point_names, 'relax',
True)))
@options.STRUCTURE()
@options.CODES()
@options.PROTOCOL(type=click.Choice(['fast', 'moderate', 'precise']),
default='fast')
@options.RELAX_TYPE()
@options.SPIN_TYPE()
@options.THRESHOLD_FORCES()
@options.THRESHOLD_STRESS()
@options.NUMBER_MACHINES()
@options.WALLCLOCK_SECONDS()
@options.DAEMON()
@options.MAGNETIZATION_PER_SITE()
@options.PREVIOUS_WORKCHAIN()
@click.option('--show-engines',
type=click.STRING, metavar='LABEL',
help='Short name to be used as a label.')
DESCRIPTION = OverridableOption(
'-D', '--description',
type=click.STRING, metavar='DESCRIPTION', default='', required=False,
help='A detailed description.')
INPUT_PLUGIN = OverridableOption(
'-P', '--input-plugin',
type=types.PluginParamType(group='calculations'),
help='Calculation input plugin string.')
CALCULATION_STATE = OverridableOption(
'-s', '--calculation-state', 'calculation_state',
type=types.LazyChoice(valid_calculation_states), cls=MultipleValueOption,
help='Only include entries with this calculation state.')
PROCESS_STATE = OverridableOption(
'-S', '--process-state', 'process_state',
type=types.LazyChoice(valid_process_states), cls=MultipleValueOption, default=active_process_states,
help='Only include entries with this process state.')
EXIT_STATUS = OverridableOption(
'-E', '--exit-status', 'exit_status',
type=click.INT,
help='Only include entries with this exit status.')
FAILED = OverridableOption(
'-X', '--failed', 'failed',
is_flag=True, default=False,
