Added metainfo python code.

gpawparser/metainfo/__init__.py

+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import gpawparser.metainfo.gpaw
+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['gpawparser.metainfo.gpaw'].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

gpawparser/metainfo/gpaw.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='gpaw_nomadmetainfo_json',
+    description='None',
+    a_legacy=LegacyDefinition(name='gpaw.nomadmetainfo.json'))
+
+
+class x_gpaw_section_paw_method(MSection):
+    '''
+    GPAW PAW specific information
+    '''
+
+    m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_gpaw_section_paw_method'))
+
+    x_gpaw_number_of_packed_ap_elements = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        number of PAW projector matrix elements in packed format
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_number_of_packed_ap_elements'))
+
+    x_gpaw_number_of_projectors = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        number of PAW projectors
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_number_of_projectors'))
+
+
+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_gpaw_atomic_density_matrices = Quantity(
+        type=np.dtype(np.float64),
+        shape=['number_of_spin_channels', 'x_gpaw_number_of_packed_ap_elements'],
+        description='''
+        atomic density matrices in the PAW formalism
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_atomic_density_matrices'))
+
+    x_gpaw_fixed_spin_Sz = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Target value (fixed) of the z projection of the spin moment operator $S^z$ for the
+        converged calculation with the XC_method.
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_fixed_spin_Sz'))
+
+    x_gpaw_magnetic_moments = Quantity(
+        type=np.dtype(np.float64),
+        shape=['number_of_atoms'],
+        description='''
+        Magnetic moments projected onto atoms. The sum gives the total magnetic moment
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_magnetic_moments'))
+
+    x_gpaw_projections_imag = Quantity(
+        type=np.dtype(np.float64),
+        shape=['number_of_spin_channels', 'number_of_eigenvalues_kpoints', 'number_of_eigenvalues', 'x_gpaw_number_of_projectors'],
+        description='''
+        projections in the PAW formalism (imaginary part)
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_projections_imag'))
+
+    x_gpaw_projections_real = Quantity(
+        type=np.dtype(np.float64),
+        shape=['number_of_spin_channels', 'number_of_eigenvalues_kpoints', 'number_of_eigenvalues', 'x_gpaw_number_of_projectors'],
+        description='''
+        projections in the PAW formalism (real part)
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_projections_real'))
+
+    x_gpaw_spin_Sz = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Value of the z projection of the spin moment operator $S^z$ for the converged
+        calculation with the XC_method.
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_spin_Sz'))
+
+
+class section_method(public.section_method):
+
+    m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
+
+    x_gpaw_density_convergence_criterion = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Density convergence criteria for break the SCF cycle
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_density_convergence_criterion'))
+
+    x_gpaw_fix_density = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Was it a calculation with a fixed density?
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_fix_density'))
+
+    x_gpaw_fix_magnetic_moment = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Was the magnetic moment fixed? If yes the x_gpaw_fixed_sZ is set
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_fix_magnetic_moment'))
+
+    x_gpaw_maximum_angular_momentum = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        Maxium angular momentum (L) for projectors
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_maximum_angular_momentum'))
+
+    x_gpaw_mix_beta = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Damping parameter in the density mixer
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_mix_beta'))
+
+    x_gpaw_mix_class = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        The density mixer class name (Mixer, MixerSum, MixerDiff)
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_mix_class'))
+
+    x_gpaw_mix_old = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        Number of old densities in the density mixer
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_mix_old'))
+
+    x_gpaw_mix_weight = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Mixing weight in density mixer
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_mix_weight'))
+
+    x_gpaw_symmetry_time_reversal_switch = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Was time reserval symmetry used
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_symmetry_time_reversal_switch'))
+
+    x_gpaw_xc_functional = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        The XC functional name used in gpaw as input
+        ''',
+        a_legacy=LegacyDefinition(name='x_gpaw_xc_functional'))
+
+    x_gpaw_section_paw_method = SubSection(
+        sub_section=SectionProxy('x_gpaw_section_paw_method'),
+        repeats=True,
+        a_legacy=LegacyDefinition(name='x_gpaw_section_paw_method'))
+
+
+m_package.__init_metainfo__()