config = get_config()
for available_profile in config.profiles:
if available_profile.database_username == username:
value = available_profile.database_password
break
else:
value = get_random_string(16)
return value
SETUP_PROFILE = options.OverridableOption(
'--profile',
prompt='Profile name',
help='The name of the new profile.',
required=True,
type=types.ProfileParamType(cannot_exist=True),
cls=options.interactive.InteractiveOption)
SETUP_USER_EMAIL = options.USER_EMAIL.clone(
prompt='Email Address (for sharing data)',
default=get_config_option('user.email'),
required_fn=lambda x: get_config_option('user.email') is None,
required=True,
cls=options.interactive.InteractiveOption)
SETUP_USER_FIRST_NAME = options.USER_FIRST_NAME.clone(
prompt='First name',
default=get_config_option('user.first_name'),
required_fn=lambda x: get_config_option('user.first_name') is None,
group, group_created = Group.objects.get_or_create(
label=family_name, type_string=upf.UPFGROUP_TYPE)
# Update description of the group
group.description = "Automatic group created by the aiida-Wannier90 minimal workflow example"
# Put the pseudos in the group
group.add_nodes(pseudo_nodes)
print("Created new UPF group '{}' with nodes {}".format(
family_name, ", ".join(str(node.pk) for node in pseudo_nodes)))
return family_name
PWCODE = options.OverridableOption(
'-s',
'--pwscf-code',
required=True,
type=types.CodeParamType(entry_point='quantumespresso.pw'),
help="The Quantum ESPRESSO pw.x (PWscf) code")
PW2WANCODE = options.OverridableOption(
'-p',
'--pw2wannier90-code',
required=True,
type=types.CodeParamType(entry_point='quantumespresso.pw2wannier90'),
help="The Quantum ESPRESSO pw2wannier90.x code")
WANCODE = options.OverridableOption(
'-w',
'--wannier-code',
required=True,
type=types.CodeParamType(entry_point='wannier90.wannier90'),
help="The Wannier90 wannier90.x code")
'extras._aiida_hash':
structure._get_hash()
}).first() # pylint: disable=protected-access
if duplicate:
return duplicate[0]
return structure
CODES = options.OverridableOption(
'-X',
'--codes',
'codes',
type=types.CodeParamType(),
cls=options.MultipleValueOption,
help=
'One or multiple codes identified by their ID, UUID or label. What codes are required is dependent on the '
'selected plugin and can be shown using the `--show-engines` option. If no explicit codes are specified, one will '
'be loaded from the database based on the required input plugins. If multiple codes are matched, a random one will '
'be selected.')
STRUCTURE = options.OverridableOption(
'-S',
'--structure',
type=StructureDataParamType(),
default='Si',
help=
'Select a structure: either choose one of the default structures listed above, or an existing `StructureData` '
'identifier, or a file on disk with a structure definition that can be parsed by `ase`.'
)
config = get_config()
for available_profile in config.profiles:
if available_profile.database_username == username:
value = available_profile.database_password
break
else:
value = get_random_string(16)
return value
SETUP_PROFILE = options.OverridableOption(
'--profile',
prompt='Profile name',
help='The name of the new profile.',
required=True,
type=types.ProfileParamType(cannot_exist=True),
cls=options.interactive.InteractiveOption
)
SETUP_USER_EMAIL = options.OverridableOption(
'--email',
'email',
prompt='User email',
help='Email address that serves as the user name and a way to identify data created by it.',
default=get_config_option('user.email'),
required_fn=lambda x: get_config_option('user.email') is None,
required=True,
cls=options.interactive.InteractiveOption
)
"""Common click options for verdi commands"""
import click
from aiida.cmdline.params import options
FAMILY_NAME = options.OverridableOption('--name',
required=True,
help='Name of the BasisSet family')
PATH = options.OverridableOption('--path',
default='.',
type=click.Path(exists=True),
help='Path to the folder')
DRY_RUN = options.OverridableOption(
'--dry-run',
is_flag=True,
is_eager=True,
help='do not commit to database or modify configuration files')
FORCE = options.FORCE
DESCRIPTION = options.DESCRIPTION
spacegroup=227,
cellpar=[alat, alat, alat, 90, 90, 90],
primitive_cell=True,
)
structure = StructureData(ase=ase_structure)
structure.store()
else:
structure = results[0]
return structure.uuid
STRUCTURE = options.OverridableOption(
'-S',
'--structure',
type=types.DataParamType(sub_classes=('aiida.data:structure',)),
default=get_structure,
help='A structure data node.'
)
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.'
)
RELAXATION_TYPE = options.OverridableOption(
'-r',
