Added metainfo python code.

molcasparser/metainfo/__init__.py

+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

molcasparser/metainfo/molcas.py

+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__()