nomad-parser-plugins-workflow 1.0__py3-none-any.whl

workflowparsers/quantum_espresso_xspectra/metainfo/quantum_espresso_xspectra.py

@@ -0,0 +1,290 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# 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.
+#
+import numpy as np  # pylint: disable=unused-import
+
+from nomad.metainfo import (  # pylint: disable=unused-import
+    MSection,
+    Package,
+    Quantity,
+    Section,
+    SubSection,
+    JSON,
+)
+import runschema.run  # pylint: disable=unused-import
+import runschema.calculation  # pylint: disable=unused-import
+import runschema.method  # pylint: disable=unused-import
+import runschema.system  # pylint: disable=unused-import
+
+
+m_package = Package()
+
+
+class x_qe_xspectra_input(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_xspectra_calculation = Quantity(
+        type=str,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_xepsilon = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_xonly_plot = Quantity(
+        type=bool,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_filecore = Quantity(
+        type=str,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_main_plot_parameters = Quantity(
+        type=JSON,
+        description="""
+        """,
+    )
+
+
+class x_qe_xspectra_pwscf_wavefunction(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_xspectra_file = Quantity(
+        type=str,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_wavefunctions = Quantity(
+        type=str,
+        description="""
+        """,
+    )
+
+
+class x_qe_xspectra_n_parallel(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_xspectra_n_parallel_min = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_parallel_max = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_parallel_sum = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+
+class Run(runschema.run.Run):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_xspectra_input = SubSection(sub_section=x_qe_xspectra_input.m_def)
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_xspectra_save_directory = Quantity(
+        type=str,
+        description="""
+        """,
+    )
+    x_qe_xspectra_pwscf_wavefunction = SubSection(
+        sub_section=x_qe_xspectra_pwscf_wavefunction, repeats=True
+    )
+
+    x_qe_xspectra_n_parallel_sticks = SubSection(
+        sub_section=x_qe_xspectra_n_parallel.m_def
+    )
+
+    x_qe_xspectra_n_parallel_g_vectors = SubSection(
+        sub_section=x_qe_xspectra_n_parallel.m_def
+    )
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_xspectra_bravais_lattice_index = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_lattice_parameter = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m',
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_unit_cell_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m ** 3',
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_atoms_cell = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_atomic_sites = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_point_group = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class AtomParameters(runschema.method.AtomParameters):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_xspectra_file = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_md5_check_sum = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_radial_grid_points = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_beta_functions = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_l = Quantity(
+        type=np.int32,
+        shape=['x_qe_xspectra_n_beta_functions'],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_n_q_coefficients = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_l = Quantity(
+        type=np.float64,
+        shape=['x_qe_xspectra_n_q_coefficients'],
+        description="""
+        """,
+    )
+
+
+class Spectra(runschema.calculation.Spectra):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_xspectra_energy_zero = Quantity(
+        type=np.float64,
+        unit='eV',
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_xemin = Quantity(
+        type=np.float64,
+        unit='eV',
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_xemax = Quantity(
+        type=np.float64,
+        unit='eV',
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_xnepoint = Quantity(
+        type=np.float64,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_broadening_parameter = Quantity(
+        type=np.float64,
+        description="""
+        """,
+    )
+
+    x_qe_xspectra_energy_core_level = Quantity(
+        type=np.float64,
+        unit='eV',
+        description="""
+        """,
+    )