Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit 9185e1b7 authored by Markus Scheidgen's avatar Markus Scheidgen

Added metainfo python code.

parent 0feea3bb
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import siestaparser.metainfo.siesta
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
import siestaparser.metainfo.siesta_autogenerated
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['siestaparser.metainfo.siesta'].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['siestaparser.metainfo.siesta_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 siestaparser.metainfo import siesta_autogenerated
from nomad.datamodel.metainfo import public
m_package = Package(
name='siesta_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='siesta.nomadmetainfo.json'))
class section_run(public.section_run):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
x_siesta_system_label = Quantity(
type=str,
shape=[],
description='''
system label specified in siesta calculation. This determines many of the
filenames.
''',
a_legacy=LegacyDefinition(name='x_siesta_system_label'))
x_siesta_system_name = Quantity(
type=str,
shape=[],
description='''
system name specified in siesta calculation. This is purely a description.
''',
a_legacy=LegacyDefinition(name='x_siesta_system_name'))
x_siesta_arch = Quantity(
type=str,
shape=[],
description='''
architecture
''',
a_legacy=LegacyDefinition(name='x_siesta_arch'))
x_siesta_compilerflags = Quantity(
type=str,
shape=[],
description='''
basis set type
''',
a_legacy=LegacyDefinition(name='x_siesta_compilerflags'))
class x_siesta_section_input(siesta_autogenerated.x_siesta_section_input):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='x_siesta_section_input'))
x_siesta_xc_authors = Quantity(
type=str,
shape=[],
description='''
XC authors (really: XC functional) in siesta calculation.
''',
a_legacy=LegacyDefinition(name='x_siesta_xc_authors'))
x_siesta_typeofrun = Quantity(
type=str,
shape=[],
description='''
type of run as categorized by Siesta (optimization/md etc.)
''',
a_legacy=LegacyDefinition(name='x_siesta_typeofrun'))
class section_basis_set(public.section_basis_set):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_basis_set'))
x_siesta_pao_basis_type = Quantity(
type=str,
shape=[],
description='''
basis set type
''',
a_legacy=LegacyDefinition(name='x_siesta_pao_basis_type'))
m_package.__init_metainfo__()
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