Added metainfo python code.

setup.py

@@ -21,8 +21,8 @@ def main():
         version='0.1',
         description='NOMAD parser implementation for Wien2k.',
         license='APACHE 2.0',
-        package_dir={'': 'parser/parser-wien2k'},
-        packages=find_packages('parser/parser-wien2k'),
+        package_dir={'': './'},
+        packages=find_packages(),
         install_requires=[
             'nomadcore'
         ],

wien2kparser/metainfo/__init__.py

+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import wien2kparser.metainfo.wien2k
+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['wien2kparser.metainfo.wien2k'].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

wien2kparser/metainfo/wien2k.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='wien2k_nomadmetainfo_json',
+    description='None',
+    a_legacy=LegacyDefinition(name='wien2k.nomadmetainfo.json'))
+
+
+class x_wien2k_header(MSection):
+    '''
+    header (labels) of wien2k.
+    '''
+
+    m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_wien2k_header'))
+
+    x_wien2k_release_date = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Release date of wien2k.
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_release_date'))
+
+    x_wien2k_version = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Version of WIEN2k.
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_version'))
+
+
+class x_wien2k_section_XC(MSection):
+    '''
+    exchange-correlation potential, in in0
+    '''
+
+    m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_wien2k_section_XC'))
+
+    x_wien2k_indxc = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        exchange-correlation potential, in in0
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_indxc'))
+
+
+class x_wien2k_section_equiv_atoms(MSection):
+    '''
+    section containing a class of equivalent atoms
+    '''
+
+    m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_wien2k_section_equiv_atoms'))
+
+    x_wien2k_atom_pos_x = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='meter',
+        description='''
+        position of atom x in internal units
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atom_pos_x'))
+
+    x_wien2k_atom_pos_y = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='meter',
+        description='''
+        position of atom y in internal units
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atom_pos_y'))
+
+    x_wien2k_atom_pos_z = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='meter',
+        description='''
+        position of atom z  in internal units
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atom_pos_z'))
+
+    x_wien2k_atom_name = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        name of atom, labelling non-equvalent atoms
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atom_name'))
+
+    x_wien2k_NPT = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        number of radial mesh points
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_NPT'))
+
+    x_wien2k_RMT = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        atomic sphere radius (muffin-tin radius)
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_RMT'))
+
+    x_wien2k_R0 = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        first radial mesh point
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_R0'))
+
+    x_wien2k_atomic_number_Z = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        atomic number Z
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atomic_number_Z'))
+
+
+class section_run(public.section_run):
+
+    m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
+
+    x_wien2k_header = SubSection(
+        sub_section=SectionProxy('x_wien2k_header'),
+        repeats=True,
+        a_legacy=LegacyDefinition(name='x_wien2k_header'))
+
+
+class section_scf_iteration(public.section_scf_iteration):
+
+    m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_scf_iteration'))
+
+    x_wien2k_iteration_number = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        scf iteration number
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_iteration_number'))
+
+    x_wien2k_nr_of_independent_atoms = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        number of independent atoms in the cell
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_nr_of_independent_atoms'))
+
+    x_wien2k_potential_option = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        exchange correlation potential option
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_potential_option'))
+
+    x_wien2k_system_name = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        user given name for this system
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_system_name'))
+
+    x_wien2k_total_atoms = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        total number of atoms in the cell
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_total_atoms'))
+
+    x_wien2k_lattice_const_a = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        lattice parameter a in this calculation
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_lattice_const_a'))
+
+    x_wien2k_lattice_const_b = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        lattice parameter b in this calculation
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_lattice_const_b'))
+
+    x_wien2k_lattice_const_c = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        lattice parameter c in this calculation
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_lattice_const_c'))
+
+    x_wien2k_unit_cell_volume_bohr3 = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='bohr ** 3',
+        description='''
+        unit cell volume
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_unit_cell_volume_bohr3'))
+
+    x_wien2k_energy_total = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='joule',
+        description='''
+        energy total
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_energy_total'))
+
+    x_wien2k_fermi_ene = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='joule',
+        description='''
+        Fermi energy
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_fermi_ene'))
+
+    x_wien2k_noe = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        number of electrons
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_noe'))
+
+    x_wien2k_nr_kpts = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        number of k-points
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_nr_kpts'))
+
+    x_wien2k_cutoff = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        Potential and charge cut-off, Ry**.5
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_cutoff'))
+
+    x_wien2k_ene_gap = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='joule',
+        description='''
+        energy gap in Ry
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_ene_gap'))
+
+    x_wien2k_ene_gap_eV = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='electron_volt',
+        description='''
+        energy gap in eV
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_ene_gap_eV'))
+
+    x_wien2k_matrix_size = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        matrix size
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_matrix_size'))
+
+    x_wien2k_rkm = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        rkm
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_rkm'))
+
+    x_wien2k_LOs = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        LOs
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_LOs'))
+
+    x_wien2k_mmtot = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total magnetic moment in cell
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_mmtot'))
+
+    x_wien2k_mmint = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        magnetic moment in the interstital region
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_mmint'))
+
+    x_wien2k_mmi001 = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        magnetic moment inside the sphere
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_mmi001'))
+
+    x_wien2k_charge_distance = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        charge distance between last 2 iterations
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_charge_distance'))
+
+    x_wien2k_for_abs = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate
+        system): |F|
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_abs'))
+
+    x_wien2k_for_x = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate
+        system): Fx
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_x'))
+
+    x_wien2k_for_y = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate
+        system): Fy
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_y'))
+
+    x_wien2k_for_z = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate
+        system): Fz
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_z'))
+
+    x_wien2k_for_x_gl = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in
+        the same way as the atomic positions are specified)): Fx
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_x_gl'))
+
+    x_wien2k_for_y_gl = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in
+        the same way as the atomic positions are specified)): Fy
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_y_gl'))
+
+    x_wien2k_for_z_gl = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in
+        the same way as the atomic positions are specified)): Fz
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_for_z_gl'))
+
+    x_wien2k_atom_nr = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        number of atom, labelling atoms
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_atom_nr'))
+
+    x_wien2k_sphere_nr = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        number of sphere, labelling spheres
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_sphere_nr'))
+
+    x_wien2k_tot_diff_charge = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total difference charge density for atom xx between last 2 iterations
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_diff_charge'))
+
+    x_wien2k_tot_int_charge = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total interstitial charge (mixed after MIXER)
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_int_charge'))
+
+    x_wien2k_tot_charge_in_sphere = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total charge in sphere xx (mixed after MIXER)
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_charge_in_sphere'))
+
+    x_wien2k_tot_int_charge_nm = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total interstitial charge (new (not mixed) from LAPW2+LCORE
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_int_charge_nm'))
+
+    x_wien2k_tot_charge_in_sphere_nm = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total charge in sphere xx (new (not mixed) from LAPW2+LCORE
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_charge_in_sphere_nm'))
+
+    x_wien2k_tot_val_charge_cell = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total valence charge inside unit cell
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_val_charge_cell'))
+
+    x_wien2k_tot_val_charge_sphere = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        total valence charge in sphere xx
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_tot_val_charge_sphere'))
+
+    x_wien2k_density_at_nucleus_valence = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        density for atom xx at the nucleus (first radial mesh point); valence
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_density_at_nucleus_valence'))
+
+    x_wien2k_density_at_nucleus_semicore = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        density for atom xx at the nucleus (first radial mesh point); semi-core
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_density_at_nucleus_semicore'))
+
+    x_wien2k_density_at_nucleus_core = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        density for atom xx at the nucleus (first radial mesh point); core
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_density_at_nucleus_core'))
+
+    x_wien2k_density_at_nucleus_tot = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        density for atom xx at the nucleus (first radial mesh point); total
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_density_at_nucleus_tot'))
+
+    x_wien2k_nuclear_charge = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        nuclear and electronic charge; normalization check of electronic charge densities.
+        If a significant amount of electrons is missing, one might have core states, whose
+        charge density is not completely confined within the respective atomic sphere. In
+        such a case the corresponding states should be treated as band states (using LOs).
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_nuclear_charge'))
+
+    x_wien2k_electronic_charge = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        description='''
+        nuclear and electronic charge; normalization check of electronic charge densities.
+        If a significant amount of electrons is missing, one might have core states, whose
+        charge density is not completely confined within the respective atomic sphere. In
+        such a case the corresponding states should be treated as band states (using LOs).
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_electronic_charge'))
+
+    x_wien2k_necnr = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        number of the nec test, labelling nec
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_necnr'))
+
+
+class section_system(public.section_system):
+
+    m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_system'))
+
+    x_wien2k_nonequiv_atoms = Quantity(
+        type=np.dtype(np.int32),
+        shape=[],
+        description='''
+        number of inequivalent atoms in the unit cell
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_nonequiv_atoms'))
+
+    x_wien2k_system_nameIn = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        user given name for this system given in the struct file
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_system_nameIn'))
+
+    x_wien2k_calc_mode = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        relativistic or nonrelativistic calculation mode
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_calc_mode'))
+
+    x_wien2k_unit_cell_param_a = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='meter',
+        description='''
+        unit cell parameters - a
+        ''',
+        a_legacy=LegacyDefinition(name='x_wien2k_unit_cell_param_a'))
+
+    x_wien2k_unit_cell_param_b = Quantity(