Commit cb91cdd8 authored by Markus Scheidgen's avatar Markus Scheidgen

Added metainfo python code.

parent 8e6def6b
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import atkparser.metainfo.atk
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['atkparser.metainfo.atk'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
import numpy as np # pylint: disable=unused-import
import typing # pylint: disable=unused-import
from nomad.metainfo import ( # pylint: disable=unused-import
MSection, MCategory, Category, Package, Quantity, Section, SubSection, SectionProxy,
Reference
)
from nomad.metainfo.legacy import LegacyDefinition
from nomad.datamodel.metainfo import public
m_package = Package(
name='atk_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='atk.nomadmetainfo.json'))
class section_method(public.section_method):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
x_atk_density_convergence_criterion = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Density convergence criteria to break the SCF cycle
''',
a_legacy=LegacyDefinition(name='x_atk_density_convergence_criterion'))
x_atk_mix_old = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
Number of old densities in the density mixer
''',
a_legacy=LegacyDefinition(name='x_atk_mix_old'))
x_atk_mix_weight = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Mixing weight in density mixer
''',
a_legacy=LegacyDefinition(name='x_atk_mix_weight'))
x_atk_monkhorstpack_sampling = Quantity(
type=np.dtype(np.int32),
shape=[3],
description='''
Monkhorstpack grid sampling
''',
a_legacy=LegacyDefinition(name='x_atk_monkhorstpack_sampling'))
m_package.__init_metainfo__()
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