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Commit 00ebfda7 authored by Markus Scheidgen's avatar Markus Scheidgen
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Added metainfo python code.

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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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