From 02386cdfc1e7e98f1c829c3951c798274d829fc2 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Thu, 19 Mar 2020 12:22:41 +0100
Subject: [PATCH] Added metainfo python code.
---
setup.py | 4 +-
.../parser}/wien2kparser/__init__.py | 0
.../parser}/wien2kparser/setup_paths.py | 0
.../parser}/wien2kparser/wien2k_parser.py | 0
.../parser}/wien2kparser/wien2k_parser_in0.py | 0
.../parser}/wien2kparser/wien2k_parser_in1.py | 0
.../wien2kparser/wien2k_parser_in1c.py | 0
.../parser}/wien2kparser/wien2k_parser_in2.py | 0
.../wien2kparser/wien2k_parser_in2c.py | 0
.../wien2kparser/wien2k_parser_struct.py | 0
.../wien2kparser => wien2kparser}/__init__.py | 0
wien2kparser/metainfo/__init__.py | 13 +
wien2kparser/metainfo/wien2k.py | 765 ++++++++++++++++++
.../parser_wien2k.py | 0
.../setup_paths.py | 0
.../wien2k_parser_in0.py | 0
.../wien2k_parser_in1.py | 0
.../wien2k_parser_in1c.py | 0
.../wien2k_parser_in2.py | 2 +-
.../wien2k_parser_in2c.py | 0
.../wien2k_parser_struct.py | 0
21 files changed, 781 insertions(+), 3 deletions(-)
rename {parser => to_delete/parser}/wien2kparser/__init__.py (100%)
rename {parser/parser-wien2k => to_delete/parser}/wien2kparser/setup_paths.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_in0.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_in1.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_in1c.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_in2.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_in2c.py (100%)
rename {parser => to_delete/parser}/wien2kparser/wien2k_parser_struct.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/__init__.py (100%)
create mode 100644 wien2kparser/metainfo/__init__.py
create mode 100644 wien2kparser/metainfo/wien2k.py
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/parser_wien2k.py (100%)
rename {parser/wien2kparser => wien2kparser}/setup_paths.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_in0.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_in1.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_in1c.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_in2.py (99%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_in2c.py (100%)
rename {parser/parser-wien2k/wien2kparser => wien2kparser}/wien2k_parser_struct.py (100%)
diff --git a/setup.py b/setup.py
index de3817d..eb70a8c 100644
--- a/setup.py
+++ b/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'
],
diff --git a/parser/wien2kparser/__init__.py b/to_delete/parser/wien2kparser/__init__.py
similarity index 100%
rename from parser/wien2kparser/__init__.py
rename to to_delete/parser/wien2kparser/__init__.py
diff --git a/parser/parser-wien2k/wien2kparser/setup_paths.py b/to_delete/parser/wien2kparser/setup_paths.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/setup_paths.py
rename to to_delete/parser/wien2kparser/setup_paths.py
diff --git a/parser/wien2kparser/wien2k_parser.py b/to_delete/parser/wien2kparser/wien2k_parser.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser.py
rename to to_delete/parser/wien2kparser/wien2k_parser.py
diff --git a/parser/wien2kparser/wien2k_parser_in0.py b/to_delete/parser/wien2kparser/wien2k_parser_in0.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_in0.py
rename to to_delete/parser/wien2kparser/wien2k_parser_in0.py
diff --git a/parser/wien2kparser/wien2k_parser_in1.py b/to_delete/parser/wien2kparser/wien2k_parser_in1.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_in1.py
rename to to_delete/parser/wien2kparser/wien2k_parser_in1.py
diff --git a/parser/wien2kparser/wien2k_parser_in1c.py b/to_delete/parser/wien2kparser/wien2k_parser_in1c.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_in1c.py
rename to to_delete/parser/wien2kparser/wien2k_parser_in1c.py
diff --git a/parser/wien2kparser/wien2k_parser_in2.py b/to_delete/parser/wien2kparser/wien2k_parser_in2.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_in2.py
rename to to_delete/parser/wien2kparser/wien2k_parser_in2.py
diff --git a/parser/wien2kparser/wien2k_parser_in2c.py b/to_delete/parser/wien2kparser/wien2k_parser_in2c.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_in2c.py
rename to to_delete/parser/wien2kparser/wien2k_parser_in2c.py
diff --git a/parser/wien2kparser/wien2k_parser_struct.py b/to_delete/parser/wien2kparser/wien2k_parser_struct.py
similarity index 100%
rename from parser/wien2kparser/wien2k_parser_struct.py
rename to to_delete/parser/wien2kparser/wien2k_parser_struct.py
diff --git a/parser/parser-wien2k/wien2kparser/__init__.py b/wien2kparser/__init__.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/__init__.py
rename to wien2kparser/__init__.py
diff --git a/wien2kparser/metainfo/__init__.py b/wien2kparser/metainfo/__init__.py
new file mode 100644
index 0000000..84301d5
--- /dev/null
+++ b/wien2kparser/metainfo/__init__.py
@@ -0,0 +1,13 @@
+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
diff --git a/wien2kparser/metainfo/wien2k.py b/wien2kparser/metainfo/wien2k.py
new file mode 100644
index 0000000..c18d040
--- /dev/null
+++ b/wien2kparser/metainfo/wien2k.py
@@ -0,0 +1,765 @@
+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(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ unit cell parameters - b
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_unit_cell_param_b'))
+
+ x_wien2k_unit_cell_param_c = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='meter',
+ description='''
+ unit cell parameters - c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_unit_cell_param_c'))
+
+ x_wien2k_angle_between_unit_axis_alfa = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ unit cell parameters - alfa
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_angle_between_unit_axis_alfa'))
+
+ x_wien2k_angle_between_unit_axis_beta = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ unit cell parameters - beta
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_angle_between_unit_axis_beta'))
+
+ x_wien2k_angle_between_unit_axis_gamma = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ unit cell parameters - gamma
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_angle_between_unit_axis_gamma'))
+
+ x_wien2k_section_equiv_atoms = SubSection(
+ sub_section=SectionProxy('x_wien2k_section_equiv_atoms'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_wien2k_section_equiv_atoms'))
+
+
+class section_method(public.section_method):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
+
+ x_wien2k_switch = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ switch in in0 between TOT, KXC, POT, MULT, COUL, EXCH
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_switch'))
+
+ x_wien2k_ifft_x = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ FFT-mesh parameters in x direction for the calculation of the XC-potential in the
+ interstitial region, in in0
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_ifft_x'))
+
+ x_wien2k_ifft_y = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ FFT-mesh parameters in y direction for the calculation of the XC-potential in the
+ interstitial region, in in0
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_ifft_y'))
+
+ x_wien2k_ifft_z = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ FFT-mesh parameters in z direction for the calculation of the XC-potential in the
+ interstitial region, in in0
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_ifft_z'))
+
+ x_wien2k_ifft_factor = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Multiplicative factor to the IFFT grid, in in0
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_ifft_factor'))
+
+ x_wien2k_iprint = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ optional print switch, in in0
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_iprint'))
+
+ x_wien2k_wf_switch = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ wave function switch between WFFIL, SUPWF, WPPRI
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_wf_switch'))
+
+ x_wien2k_rkmax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ RmtKmax - determines matrix size (convergence), where Kmax is the plane wave cut-
+ off, Rmt is the smallest of all atomic sphere radii
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_rkmax'))
+
+ x_wien2k_in2c_switch = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ switch, in in2c between (TOT,FOR,QTL,EFG,ALM,CLM,FERMI)
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_switch'))
+
+ x_wien2k_in2c_emin = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ lower energy cut-off for defining the range of occupied states; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_emin'))
+
+ x_wien2k_in2c_ne = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ number of electrons (per unit cell) in given energy range in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_ne'))
+
+ x_wien2k_in2c_espermin = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ LAPW2 tries to find the .mean. energies for each l channel, for both the valence
+ and the semicore states. To define .valence. and .semicore. it starts at (EF -
+ .esepermin.) and searches for a .gap. with a width of at least .eseper0. and
+ defines this as separation energy of valence and semicore; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_espermin'))
+
+ x_wien2k_in2c_esper0 = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ minimum gap width; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_esper0'))
+
+ x_wien2k_smearing_kind = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ determines how EF is determined; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_smearing_kind'))
+
+ x_wien2k_smearing_width = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ unit='joule',
+ description='''
+ specifies the width of the broadening, if efmod is set to ALL, eval specifies the
+ upper limit of the energy window; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_smearing_width'))
+
+ x_wien2k_in2c_gmax = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ max. G (magnitude of largest vector) in charge density Fourier expansion; in in2c
+ ''',
+ a_legacy=LegacyDefinition(name='x_wien2k_in2c_gmax'))
+
+ x_wien2k_section_XC = SubSection(
+ sub_section=SectionProxy('x_wien2k_section_XC'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_wien2k_section_XC'))
+
+
+m_package.__init_metainfo__()
diff --git a/parser/parser-wien2k/wien2kparser/parser_wien2k.py b/wien2kparser/parser_wien2k.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/parser_wien2k.py
rename to wien2kparser/parser_wien2k.py
diff --git a/parser/wien2kparser/setup_paths.py b/wien2kparser/setup_paths.py
similarity index 100%
rename from parser/wien2kparser/setup_paths.py
rename to wien2kparser/setup_paths.py
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_in0.py b/wien2kparser/wien2k_parser_in0.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_in0.py
rename to wien2kparser/wien2k_parser_in0.py
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_in1.py b/wien2kparser/wien2k_parser_in1.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_in1.py
rename to wien2kparser/wien2k_parser_in1.py
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_in1c.py b/wien2kparser/wien2k_parser_in1c.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_in1c.py
rename to wien2kparser/wien2k_parser_in1c.py
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_in2.py b/wien2kparser/wien2k_parser_in2.py
similarity index 99%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_in2.py
rename to wien2kparser/wien2k_parser_in2.py
index 61716b1..452918a 100644
--- a/parser/parser-wien2k/wien2kparser/wien2k_parser_in2.py
+++ b/wien2kparser/wien2k_parser_in2.py
@@ -82,4 +82,4 @@ def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
}
return cachingLevelForMetaName
-# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
+# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhiaims.nomadmetainfo.json
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_in2c.py b/wien2kparser/wien2k_parser_in2c.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_in2c.py
rename to wien2kparser/wien2k_parser_in2c.py
diff --git a/parser/parser-wien2k/wien2kparser/wien2k_parser_struct.py b/wien2kparser/wien2k_parser_struct.py
similarity index 100%
rename from parser/parser-wien2k/wien2kparser/wien2k_parser_struct.py
rename to wien2kparser/wien2k_parser_struct.py
--
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