# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
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 common
from nomad.datamodel.metainfo import public
m_package = Package(
name='dftbplus_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='dftbplus.nomadmetainfo.json'))
class section_molecule_type(common.section_molecule_type):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_molecule_type'))
atom = Quantity(type=np.dtype(np.int32),
shape=[],
description='''
-
''',
categories=[common.settings_atom_in_molecule],
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
from nomad.metainfo import Section, Quantity, Package
from nomad.datamodel.metainfo.public import section_single_configuration_calculation as SCC
m_package = Package(name='openmx_nomadmetainfo_json', description='None')
# We extend the existing common definition of a section "single configuration calculation"
class OpenmxSCC(SCC):
# We alter the default base class behavior to add all definitions to the existing
# base class instead of inheriting from the base class
m_def = Section(extends_base_section=True)
# We define an additional example quantity. Use the prefix x_<parsername>_ to denote
# non common quantities.
x_example_magic_value = Quantity(
type=int, description='The magic value from a magic source.')
m_package.__init_metainfo__()
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
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='fplo_temporaries_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='fplo.temporaries.nomadmetainfo.json'))
class section_run(public.section_run):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_run'))
x_fplo_t_program_version_main = Quantity(
type=str,
shape=[],
description='''
temporary: FPLO main version
''',
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
import numpy as np
from nomad.metainfo import Package, Quantity, Section
from nomad.datamodel.metainfo import common_experimental
m_package = Package(name='mpes')
class Method(common_experimental.Method):
m_def = Section(validate=False, extends_base_section=True)
general_beamline = Quantity(type=str,
description='''
Name of the beamline the experiment took place.
''')
general_source_pump = Quantity(type=str,
description='''
Name or model of the pump light source.
''')
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
from nomad.metainfo import Package, Quantity, Section
from nomad.datamodel.metainfo import common_experimental
m_package = Package(name='aptfim')
class Method(common_experimental.Method):
m_def = Section(validate=False, extends_base_section=True)
experiment_operation_method = Quantity(
type=str,
description='Operation mode of the instrument (APT, FIM or combination)'
)
experiment_imaging_method = Quantity(
type=str,
description=
'Pulsing method to enforce a controlled ion evaporation sequence')
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
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='turbomole_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='turbomole.nomadmetainfo.json'))
class x_turbomole_section_eigenvalues_GW(MSection):
'''
section for the eigenvalues of a GW calculation (at present only pertubative G0W0)
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_turbomole_section_eigenvalues_GW'))
x_turbomole_eigenvalue_correlation_perturbativeGW = Quantity(
type=np.dtype(np.float64),
shape=[],
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
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='cpmd_general_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='cpmd.general.nomadmetainfo.json'))
class x_cpmd_section_start_information(MSection):
'''
Contains information about the starting conditions for this run
'''
m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_start_information'))
x_cpmd_start_datetime = Quantity(
type=str,
shape=[],
description='''
CPMD run start time and date
# See the License for the specific language governing permissions and
# limitations under the License.
#
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 vaspparser.metainfo import vasp_incars
from nomad.datamodel.metainfo import public
from vaspparser.metainfo import vasp_incarsOut
m_package = Package(
name='vasp_incarsUnknown_nomadmetainfo_json',
description='None',
a_legacy=LegacyDefinition(name='vasp.incarsUnknown.nomadmetainfo.json'))
class x_vasp_incarUnknown_param(MCategory):
'''
Unknown incar parameters. By 'unknown' we refer to incar parameters in the OLD
(predated Sept.2019) 'vasp.nomadmetainfo.json' that are **not** listed in the current
(Oct.2019) VaspWiki
'''
m_def = Category(a_legacy=LegacyDefinition(
name='x_vasp_incarUnknown_param'))
class section_method(public.section_method):