def _rehash_cmd(all, class_name, pks):
try_load_dbenv()
from aiida.orm.querybuilder import QueryBuilder
# Get the Node class to match
try:
node_class = load_class(class_name)
except ClassNotFoundException:
click.echo("Could not load class '{}'.\nAborted!".format(class_name))
sys.exit(1)
# Add the filters for the class and PKs.
qb = QueryBuilder()
qb.append(node_class, tag='node')
if pks:
qb.add_filter('node', {'id': {'in': pks}})
else:
if not all:
click.echo(
"Nothing specified, nothing re-hashed.\nExplicitly specify the PK of the nodes, or use '--all'."
)
return
if not qb.count():
click.echo('No matching nodes found.')
return
for i, (node, ) in enumerate(qb.iterall()):
if i % 100 == 0:
click.echo('.', nl=False)
node.rehash()
click.echo('\nAll done! {} node(s) re-hashed.'.format(i + 1))
def can_document_member(cls, member, membername, isattr, parent):
try:
import aiida
aiida.try_load_dbenv()
from aiida.work.workchain import WorkChain
return issubclass(member, WorkChain)
except:
return False
def load_workchain(self):
"""Loads the workchain and sets up additional attributes."""
# pylint: disable=attribute-defined-outside-init
aiida.try_load_dbenv()
self.class_name = self.arguments[0].split('(')[0]
self.module_name = self.options['module']
self.workchain_name = self.module_name + '.' + self.class_name
self.workchain = get_object_from_string(self.workchain_name)
self.workchain_spec = self.workchain.spec()
def command():
"""
Wrapped decorator for click's command decorator, which makes sure
that the database environment is loaded
"""
from aiida import try_load_dbenv
try_load_dbenv()
@click.decorators.command
def inner():
func(*args, **kwargs)
return inner
def complete_plugins(self, subargs_idx, subargs):
"""
Return the list of plugins registered under the 'workflows' category
"""
from aiida import try_load_dbenv
try_load_dbenv()
from aiida.common.pluginloader import plugin_list
plugins = sorted(plugin_list('workflows'))
# Do not return plugins that are already on the command line
other_subargs = subargs[:subargs_idx] + subargs[subargs_idx + 1:]
return_plugins = [_ for _ in plugins if _ not in other_subargs]
return "\n".join(return_plugins)
def kill(pks):
from aiida import try_load_dbenv
try_load_dbenv()
from aiida.orm import load_node
from aiida.orm.calculation.work import WorkCalculation
nodes = [load_node(pk) for pk in pks]
workchain_nodes = [n for n in nodes if isinstance(n, WorkCalculation)]
running_workchain_nodes = [n for n in nodes if not n.has_finished()]
num_workchains = len(running_workchain_nodes)
if num_workchains > 0:
answer = click.prompt(
'Are you sure you want to kill {} workflows and all their children? [y/n]'
.format(num_workchains)).lower()
if answer == 'y':
click.echo('Killing workflows.')
for n in running_workchain_nodes:
n.kill()
else:
click.echo('Abort!')
else:
click.echo('No pks of valid running workchains given.')
#!/usr/bin/env python
from __future__ import absolute_import
import aiida
from six.moves import range
aiida.try_load_dbenv()
from aiida.orm import Group, StructureData
from aiida_alloy.utils import *
import ase
from ase.build import sort
import click
import copy
import numpy as np
import pandas as pd
import sys
@click.command()
@click.option('-a',
'--lattice_size',
required=True,
help="lattice length (in Ang) to use")
@click.option('-spsh',
'--supercell_shape',
required=True,
help="shape of the supercell to use, format: Nx,Ny,Nz")
@click.option('-me',
'--matrix_element',
required=True,
help="element to be used as the ")
@click.option(
def run(self):
aiida.try_load_dbenv()
self.load_workchain()
return self.build_node_tree()