Commit 00ebfda7 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Added metainfo python code.

parent f5642347
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import octopusparser.metainfo.octopus
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
import octopusparser.metainfo.octopus_autogenerated
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['octopusparser.metainfo.octopus'].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
m_env.m_add_sub_section(Environment.packages, sys.modules['octopusparser.metainfo.octopus_autogenerated'].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='octopus_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='octopus.nomadmetainfo.json'))
class section_single_configuration_calculation(public.section_single_configuration_calculation):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_single_configuration_calculation'))
x_octopus_info_energy_ion_ion = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
ion-ion interaction energy
''',
a_legacy=LegacyDefinition(name='x_octopus_info_energy_ion_ion'))
class section_run(public.section_run):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
x_octopus_info_scf_converged_iterations = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
number of scf iterations to converge calculation
''',
a_legacy=LegacyDefinition(name='x_octopus_info_scf_converged_iterations'))
x_octopus_log_svn_revision = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
octopus svn revision
''',
a_legacy=LegacyDefinition(name='x_octopus_log_svn_revision'))
m_package.__init_metainfo__()
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