Commit 14a38b8b authored by Markus Scheidgen's avatar Markus Scheidgen

Added metainfo python code.

parent da34ee2d
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import molcasparser.metainfo.molcas
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['molcasparser.metainfo.molcas'].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='molcas_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='molcas.nomadmetainfo.json'))
class x_molcas_section_frequency(MSection):
'''
Section for Molcas frequency (symmetry, frequency, intensity)
'''
m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_molcas_section_frequency'))
x_molcas_frequency_value = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Molcas frequency value
''',
a_legacy=LegacyDefinition(name='x_molcas_frequency_value'))
x_molcas_imaginary_frequency_value = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Molcas imaginary frequency value
''',
a_legacy=LegacyDefinition(name='x_molcas_imaginary_frequency_value'))
x_molcas_frequency_intensity = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Molcas intensity value
''',
a_legacy=LegacyDefinition(name='x_molcas_frequency_intensity'))
x_molcas_frequency_symmetry = Quantity(
type=str,
shape=[],
description='''
Molcas symmetry for frequencies
''',
a_legacy=LegacyDefinition(name='x_molcas_frequency_symmetry'))
class x_molcas_section_basis(MSection):
'''
Section for Molcas basis sets
'''
m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_molcas_section_basis'))
x_molcas_basis_atom_label = Quantity(
type=str,
shape=[],
description='''
Molcas basis set atom label.
''',
a_legacy=LegacyDefinition(name='x_molcas_basis_atom_label'))
x_molcas_basis_name = Quantity(
type=str,
shape=[],
description='''
Molcas basis set name. Repeated strings of '.' are compressed to a single '.'.
Any leading or trailing '.' are stripped.
''',
a_legacy=LegacyDefinition(name='x_molcas_basis_name'))
class section_method(public.section_method):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
x_molcas_method_name = Quantity(
type=str,
shape=[],
description='''
Molcas method name (without UHF; see x_molcas_uhf)
''',
a_legacy=LegacyDefinition(name='x_molcas_method_name'))
x_molcas_uhf = Quantity(
type=bool,
shape=[],
description='''
If the Molcas method is UHF.
''',
a_legacy=LegacyDefinition(name='x_molcas_uhf'))
x_molcas_section_basis = SubSection(
sub_section=SectionProxy('x_molcas_section_basis'),
repeats=True,
a_legacy=LegacyDefinition(name='x_molcas_section_basis'))
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_molcas_slapaf_grad_norm = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Molcas slapaf (geometry optimization) grad (force) norm
''',
a_legacy=LegacyDefinition(name='x_molcas_slapaf_grad_norm'))
x_molcas_slapaf_grad_max = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Molcas slapaf (geometry optimization) grad (force) max
''',
a_legacy=LegacyDefinition(name='x_molcas_slapaf_grad_max'))
x_molcas_section_frequency = SubSection(
sub_section=SectionProxy('x_molcas_section_frequency'),
repeats=True,
a_legacy=LegacyDefinition(name='x_molcas_section_frequency'))
m_package.__init_metainfo__()
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